train upload 1
Browse filesThis view is limited to 50 files because it contains too many changes.
See raw diff
- 1a07/ligand.mol2 +164 -0
- 1a07/protein.pdb +0 -0
- 1a08/ligand.mol2 +176 -0
- 1a08/protein.pdb +0 -0
- 1a0g-PMP-A-1/ligand.mol2 +40 -0
- 1a0g-PMP-A-1/protein.pdb +0 -0
- 1a0g-PMP-B-1/ligand.mol2 +40 -0
- 1a0g-PMP-B-1/protein.pdb +0 -0
- 1a0t-SUC-P-1/ligand.mol2 +57 -0
- 1a0t-SUC-P-1/protein.pdb +0 -0
- 1a0t-SUC-P-2/ligand.mol2 +57 -0
- 1a0t-SUC-P-2/protein.pdb +0 -0
- 1a0t-SUC-Q-1/ligand.mol2 +57 -0
- 1a0t-SUC-Q-1/protein.pdb +0 -0
- 1a0t-SUC-Q-2/ligand.mol2 +57 -0
- 1a0t-SUC-Q-2/protein.pdb +0 -0
- 1a0t-SUC-R-1/ligand.mol2 +57 -0
- 1a0t-SUC-R-1/protein.pdb +0 -0
- 1a0t-SUC-R-2/ligand.mol2 +57 -0
- 1a0t-SUC-R-2/protein.pdb +0 -0
- 1a1b/ligand.mol2 +164 -0
- 1a1b/protein.pdb +0 -0
- 1a1c/ligand.mol2 +155 -0
- 1a1c/protein.pdb +0 -0
- 1a1e/ligand.mol2 +155 -0
- 1a1e/protein.pdb +0 -0
- 1a2b-GSP-A-1/ligand.mol2 +74 -0
- 1a2b-GSP-A-1/protein.pdb +0 -0
- 1a2c/ligand.mol2 +202 -0
- 1a2c/protein.pdb +0 -0
- 1a2t-THP-A-1/ligand.mol2 +61 -0
- 1a2t-THP-A-1/protein.pdb +0 -0
- 1a2u-THP-A-1/ligand.mol2 +63 -0
- 1a2u-THP-A-1/protein.pdb +0 -0
- 1a3b-T29-H-1/ligand.mol2 +79 -0
- 1a3b-T29-H-1/protein.pdb +0 -0
- 1a3e-T16-H-1/ligand.mol2 +81 -0
- 1a3e-T16-H-1/protein.pdb +0 -0
- 1a3t-THP-A-1/ligand.mol2 +61 -0
- 1a3t-THP-A-1/protein.pdb +0 -0
- 1a3u-THP-A-1/ligand.mol2 +61 -0
- 1a3u-THP-A-1/protein.pdb +0 -0
- 1a4g-ZMR-A-1/ligand.mol2 +54 -0
- 1a4g-ZMR-A-1/protein.pdb +0 -0
- 1a4g-ZMR-B-1/ligand.mol2 +54 -0
- 1a4g-ZMR-B-1/protein.pdb +0 -0
- 1a4h/ligand.mol2 +177 -0
- 1a4h/protein.pdb +0 -0
- 1a4i-NDP-A-1/ligand.mol2 +108 -0
- 1a4i-NDP-A-1/protein.pdb +0 -0
1a07/ligand.mol2
ADDED
@@ -0,0 +1,164 @@
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1 |
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###
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### Created by X-TOOL on Mon Sep 10 21:12:46 2018
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###
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@<TRIPOS>MOLECULE
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1a07_ligand
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74 74 1 0 0
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SMALL
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GAST_HUCK
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@<TRIPOS>ATOM
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1 H1 44.0322 -10.1707 36.8725 H 1 ACE 0.0467
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2 H2 45.6471 -9.4170 36.6477 H 1 ACE 0.0467
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3 H3 44.2461 -8.8444 35.6801 H 1 ACE 0.0467
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4 H4 42.8260 -9.4888 38.3338 H 1 PTR 0.1884
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5 H5 43.1727 -6.8535 39.6658 H 1 PTR 0.0823
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6 H6 40.8677 -7.1581 40.4448 H 1 PTR 0.0474
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+
7 H7 40.7810 -8.7401 39.5984 H 1 PTR 0.0474
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8 H8 40.0332 -8.8187 37.4226 H 1 PTR 0.0557
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9 H9 41.4642 -5.1232 38.9472 H 1 PTR 0.0557
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22 |
+
10 H10 39.1761 -7.6553 35.4204 H 1 PTR 0.0599
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11 H11 40.6374 -3.9542 36.9612 H 1 PTR 0.0599
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12 H12 39.4435 -5.2128 35.2295 H 1 PTR 0.0559
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13 H13 43.2470 -6.7506 41.6804 H 1 GLU 0.1883
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14 H14 44.2386 -8.9750 43.2447 H 1 GLU 0.0801
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15 H15 44.3863 -7.2980 45.0089 H 1 GLU 0.0330
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16 H16 43.3851 -6.1613 44.0434 H 1 GLU 0.0330
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+
17 H17 45.6855 -5.5308 43.8641 H 1 GLU 0.0433
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18 H18 45.1182 -6.1782 42.2874 H 1 GLU 0.0433
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19 H19 43.2905 -10.2788 46.5386 H 1 DIP 0.0522
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20 H20 44.2758 -9.5157 45.2449 H 1 DIP 0.0522
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21 H21 43.0164 -11.1400 43.6269 H 1 DIP 0.0285
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22 H22 42.5645 -12.0428 45.1126 H 1 DIP 0.0285
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23 H23 44.7906 -12.6765 45.5452 H 1 DIP 0.0266
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24 H24 45.4703 -11.3351 44.5627 H 1 DIP 0.0266
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25 H25 44.3232 -12.1970 42.5522 H 1 DIP 0.0263
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26 H26 43.5729 -13.5079 43.5245 H 1 DIP 0.0263
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27 H27 45.4843 -14.3613 42.1896 H 1 DIP 0.0230
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28 H28 45.8246 -14.4818 43.9492 H 1 DIP 0.0230
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29 H29 46.5750 -13.1709 42.9769 H 1 DIP 0.0230
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30 H30 40.7356 -10.6738 45.8215 H 1 DIP 0.0522
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31 H31 40.0894 -9.1381 45.1502 H 1 DIP 0.0522
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32 H32 42.0801 -9.2169 47.4451 H 1 DIP 0.0285
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33 H33 40.3064 -9.3117 47.7126 H 1 DIP 0.0285
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34 H34 40.0337 -7.1175 46.5986 H 1 DIP 0.0266
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35 H35 41.8133 -7.0210 46.3741 H 1 DIP 0.0266
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36 H36 42.1114 -7.3513 48.8240 H 1 DIP 0.0263
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37 C 44.2370 -8.2120 37.7350 C.2 1 ACE 0.1752
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+
38 O 44.7330 -7.0880 37.6820 O.2 1 ACE -0.3972
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+
39 CH3 44.5630 -9.2310 36.6600 C.3 1 ACE 0.0258
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40 N 43.2450 -8.6020 38.5290 N.am 1 PTR -0.2640
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41 CA 42.7180 -7.8550 39.6520 C.3 1 PTR 0.1404
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42 C 43.0310 -8.5870 40.9380 C.2 1 PTR 0.2060
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43 O 42.9840 -9.8300 41.0350 O.2 1 PTR -0.3942
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44 CB 41.2230 -7.7330 39.5770 C.3 1 PTR 0.0214
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45 CG 40.7870 -7.0350 38.3170 C.ar 1 PTR -0.0386
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46 CD1 40.1550 -7.7460 37.3250 C.ar 1 PTR -0.0601
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47 CD2 40.9540 -5.6820 38.1710 C.ar 1 PTR -0.0601
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48 CE1 39.6750 -7.0980 36.2050 C.ar 1 PTR -0.0686
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49 CE2 40.4900 -5.0230 37.0660 C.ar 1 PTR -0.0686
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50 CZ 39.8380 -5.7310 36.0960 C.ar 1 PTR -0.0687
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51 H37 40.3258 -7.3578 49.0200 H 1 DIP 0.0263
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52 N 43.2610 -7.7270 41.8960 N.am 1 GLU -0.2635
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53 CA 43.5320 -8.1320 43.2420 C.3 1 GLU 0.1325
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54 C 42.2220 -8.5590 43.8920 C.2 1 GLU 0.2042
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55 O 41.1700 -8.1200 43.4080 O.2 1 GLU -0.3943
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56 CB 44.1300 -6.9690 43.9910 C.3 1 GLU -0.0008
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57 CG 45.3750 -6.4380 43.3250 C.3 1 GLU 0.0044
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58 CD 46.5620 -7.3880 43.2880 C.2 1 GLU 0.0350
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59 OE1 46.9350 -7.9210 44.3350 O.co2 1 GLU -0.5690
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60 OE2 47.1520 -7.5390 42.2180 O.co2 1 GLU -0.5690
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61 H38 41.2764 -5.1223 49.5235 H 1 DIP 0.0230
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62 N 42.1750 -9.3920 44.9650 N.am 1 DIP -0.2713
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63 C1 43.3590 -10.0850 45.4580 C.3 1 DIP 0.0339
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64 C2 43.3090 -11.3700 44.6620 C.3 1 DIP -0.0325
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65 C3 44.6400 -12.0510 44.6530 C.3 1 DIP -0.0515
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66 C4 44.4660 -12.8770 43.4050 C.3 1 DIP -0.0558
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67 C5 45.6740 -13.7880 43.1090 C.3 1 DIP -0.0653
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68 C1' 40.9270 -9.5980 45.6950 C.3 1 DIP 0.0339
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69 C2' 41.0950 -8.9380 47.0430 C.3 1 DIP -0.0325
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70 C3' 41.0080 -7.4330 47.0000 C.3 1 DIP -0.0515
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71 C4' 41.1620 -6.9710 48.4190 C.3 1 DIP -0.0558
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72 C5' 41.1630 -5.4480 48.4790 C.3 1 DIP -0.0653
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73 H39 40.2139 -5.0645 48.0764 H 1 DIP 0.0230
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74 H40 41.9994 -5.0580 47.8805 H 1 DIP 0.0230
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@<TRIPOS>BOND
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1 39 1 1
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2 39 2 1
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3 39 3 1
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4 40 4 1
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5 41 5 1
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6 44 6 1
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7 44 7 1
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8 46 8 1
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9 47 9 1
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10 48 10 1
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11 49 11 1
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12 50 12 1
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13 52 13 1
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14 53 14 1
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15 56 15 1
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16 56 16 1
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17 57 17 1
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18 57 18 1
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19 63 19 1
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20 63 20 1
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21 64 21 1
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22 64 22 1
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23 65 23 1
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24 65 24 1
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25 66 25 1
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26 66 26 1
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27 67 27 1
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28 67 28 1
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29 67 29 1
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30 68 30 1
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31 68 31 1
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32 69 32 1
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33 69 33 1
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34 37 38 2
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35 37 39 1
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36 70 34 1
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37 41 40 1
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38 41 44 1
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39 42 41 1
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40 42 43 2
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41 44 45 1
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42 45 47 ar
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43 45 46 ar
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44 46 48 ar
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45 48 50 ar
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46 49 50 ar
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47 47 49 ar
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48 54 53 1
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49 53 56 1
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50 53 52 1
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51 70 35 1
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52 56 57 1
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53 57 58 1
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54 58 59 ar
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55 58 60 ar
|
143 |
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56 54 55 2
|
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57 62 68 1
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58 62 63 1
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59 63 64 1
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60 64 65 1
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148 |
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61 65 66 1
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149 |
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62 66 67 1
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63 68 69 1
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64 69 70 1
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65 70 71 1
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66 71 72 1
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67 71 36 1
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68 71 51 1
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156 |
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69 72 61 1
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70 40 37 am
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71 52 42 am
|
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72 54 62 am
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73 72 73 1
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74 72 74 1
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@<TRIPOS>SUBSTRUCTURE
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1 ACE 1
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1a07/protein.pdb
ADDED
The diff for this file is too large to render.
See raw diff
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1a08/ligand.mol2
ADDED
@@ -0,0 +1,176 @@
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###
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### Created by X-TOOL on Mon Sep 10 21:12:46 2018
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###
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@<TRIPOS>MOLECULE
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1a08_ligand
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80 80 1 0 0
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SMALL
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GAST_HUCK
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@<TRIPOS>ATOM
|
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1 C 41.3330 7.6410 24.6710 C.2 1 ACE 0.1753
|
14 |
+
2 O 41.0370 8.8260 24.9230 O.2 1 ACE -0.3972
|
15 |
+
3 CH3 41.5940 6.6140 25.7620 C.3 1 ACE 0.0258
|
16 |
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4 N 41.6110 7.1210 23.4750 N.am 1 FTY -0.2633
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17 |
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5 CA 41.4640 7.8470 22.2290 C.3 1 FTY 0.1450
|
18 |
+
6 C 40.2360 7.3890 21.4600 C.2 1 FTY 0.2068
|
19 |
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7 O 39.7050 6.2960 21.6760 O.2 1 FTY -0.3941
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20 |
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8 CB 42.7500 7.6550 21.4040 C.3 1 FTY 0.0367
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9 CG 43.9840 8.0510 22.2010 C.ar 1 FTY -0.0068
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10 CD1 44.7090 7.1450 23.0070 C.ar 1 FTY -0.0280
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23 |
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11 CD2 44.3870 9.3440 22.1140 C.ar 1 FTY -0.0280
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12 CE1 45.8310 7.5360 23.7220 C.ar 1 FTY -0.0385
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13 CE2 45.4940 9.7320 22.8140 C.ar 1 FTY -0.0385
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14 CZ 46.2270 8.8610 23.6100 C.ar 1 FTY 0.0219
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+
15 C1 47.4870 9.4350 24.2980 C.3 1 FTY 0.2931
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28 |
+
16 F1 48.6090 8.6190 24.1110 F 1 FTY -0.2419
|
29 |
+
17 F2 47.8940 10.4980 23.4710 F 1 FTY -0.2419
|
30 |
+
18 P 47.4770 9.8790 26.0920 P.3 1 FTY 0.0966
|
31 |
+
19 O1P 48.7700 10.5430 26.2560 O.co2 1 FTY -0.5668
|
32 |
+
20 O2P 47.4560 8.5560 26.7380 O.co2 1 FTY -0.5668
|
33 |
+
21 O3P 46.2490 10.7280 26.2340 O.co2 1 FTY -0.5668
|
34 |
+
22 H1 41.8354 5.6442 25.3024 H 1 ACE 0.0467
|
35 |
+
23 N 39.8530 8.2640 20.5620 N.am 1 GLU -0.2634
|
36 |
+
24 CA 38.7410 8.0620 19.6740 C.3 1 GLU 0.1325
|
37 |
+
25 C 39.1750 7.3110 18.4070 C.2 1 GLU 0.2042
|
38 |
+
26 O 40.3620 7.4490 18.0940 O.2 1 GLU -0.3943
|
39 |
+
27 CB 38.1900 9.3900 19.3050 C.3 1 GLU -0.0008
|
40 |
+
28 CG 37.6290 10.1980 20.4590 C.3 1 GLU 0.0044
|
41 |
+
29 CD 36.4230 9.5560 21.1200 C.2 1 GLU 0.0350
|
42 |
+
30 OE1 35.4870 9.1800 20.4000 O.co2 1 GLU -0.5690
|
43 |
+
31 OE2 36.4150 9.4710 22.3470 O.co2 1 GLU -0.5690
|
44 |
+
32 H2 40.6965 6.5092 26.3893 H 1 ACE 0.0467
|
45 |
+
33 N 38.3400 6.4580 17.6920 N.am 1 DIP -0.2713
|
46 |
+
34 C1 37.0330 6.0690 18.2190 C.3 1 DIP 0.0339
|
47 |
+
35 C2 37.3680 5.0290 19.2960 C.3 1 DIP -0.0325
|
48 |
+
36 C3 36.2460 4.7760 20.2680 C.3 1 DIP -0.0515
|
49 |
+
37 C4 35.1220 3.9400 19.7130 C.3 1 DIP -0.0558
|
50 |
+
38 C5 35.2460 2.4610 20.1590 C.3 1 DIP -0.0653
|
51 |
+
39 C1' 38.6840 5.9690 16.3670 C.3 1 DIP 0.0339
|
52 |
+
40 C2' 37.8280 6.7260 15.3260 C.3 1 DIP -0.0325
|
53 |
+
41 C3' 38.3260 8.2080 15.1210 C.3 1 DIP -0.0515
|
54 |
+
42 C4' 37.7080 9.0520 13.9690 C.3 1 DIP -0.0558
|
55 |
+
43 C5' 38.5800 10.3120 13.7740 C.3 1 DIP -0.0653
|
56 |
+
44 H3 42.4389 6.9457 26.3833 H 1 ACE 0.0467
|
57 |
+
45 H4 41.9393 6.1773 23.4354 H 1 FTY 0.1885
|
58 |
+
46 H5 41.3461 8.9170 22.4553 H 1 FTY 0.0833
|
59 |
+
47 H6 42.6921 8.2792 20.5001 H 1 FTY 0.0547
|
60 |
+
48 H7 42.8351 6.5972 21.1144 H 1 FTY 0.0547
|
61 |
+
49 H8 44.3786 6.1144 23.0683 H 1 FTY 0.0652
|
62 |
+
50 H9 43.8421 10.0537 21.5021 H 1 FTY 0.0652
|
63 |
+
51 H10 46.3765 6.8349 24.3432 H 1 FTY 0.0835
|
64 |
+
52 H11 45.8146 10.7652 22.7453 H 1 FTY 0.0835
|
65 |
+
53 H12 40.3636 9.1208 20.4908 H 1 GLU 0.1883
|
66 |
+
54 H13 37.9676 7.4743 20.1902 H 1 GLU 0.0801
|
67 |
+
55 H14 37.3823 9.2327 18.5750 H 1 GLU 0.0330
|
68 |
+
56 H15 38.9962 9.9758 18.8393 H 1 GLU 0.0330
|
69 |
+
57 H16 37.3323 11.1869 20.0795 H 1 GLU 0.0433
|
70 |
+
58 H17 38.4180 10.3174 21.2160 H 1 GLU 0.0433
|
71 |
+
59 H18 36.4074 5.6277 17.4291 H 1 DIP 0.0522
|
72 |
+
60 H19 36.5139 6.9340 18.6575 H 1 DIP 0.0522
|
73 |
+
61 H20 38.2424 5.3843 19.8609 H 1 DIP 0.0285
|
74 |
+
62 H21 37.6147 4.0803 18.7969 H 1 DIP 0.0285
|
75 |
+
63 H22 35.8326 5.7472 20.5775 H 1 DIP 0.0266
|
76 |
+
64 H23 36.6603 4.2575 21.1452 H 1 DIP 0.0266
|
77 |
+
65 H24 35.1499 3.9863 18.6143 H 1 DIP 0.0263
|
78 |
+
66 H25 34.1640 4.3435 20.0729 H 1 DIP 0.0263
|
79 |
+
67 H26 34.4124 1.8799 19.7378 H 1 DIP 0.0230
|
80 |
+
68 H27 35.2139 2.4052 21.2571 H 1 DIP 0.0230
|
81 |
+
69 H28 36.1997 2.0480 19.7986 H 1 DIP 0.0230
|
82 |
+
70 H29 38.4763 4.8906 16.3042 H 1 DIP 0.0522
|
83 |
+
71 H30 39.7513 6.1489 16.1708 H 1 DIP 0.0522
|
84 |
+
72 H31 36.7838 6.7463 15.6713 H 1 DIP 0.0285
|
85 |
+
73 H32 37.8859 6.1952 14.3643 H 1 DIP 0.0285
|
86 |
+
74 H33 39.4107 8.1634 14.9435 H 1 DIP 0.0266
|
87 |
+
75 H34 38.1298 8.7480 16.0590 H 1 DIP 0.0266
|
88 |
+
76 H35 36.6814 9.3465 14.2322 H 1 DIP 0.0263
|
89 |
+
77 H36 37.6936 8.4617 13.0410 H 1 DIP 0.0263
|
90 |
+
78 H37 38.1614 10.9256 12.9626 H 1 DIP 0.0230
|
91 |
+
79 H38 39.6058 10.0115 13.5146 H 1 DIP 0.0230
|
92 |
+
80 H39 38.5936 10.8963 14.7059 H 1 DIP 0.0230
|
93 |
+
@<TRIPOS>BOND
|
94 |
+
1 1 2 2
|
95 |
+
2 1 3 1
|
96 |
+
3 23 24 1
|
97 |
+
4 24 27 1
|
98 |
+
5 24 25 1
|
99 |
+
6 25 26 2
|
100 |
+
7 27 28 1
|
101 |
+
8 28 29 1
|
102 |
+
9 29 31 ar
|
103 |
+
10 29 30 ar
|
104 |
+
11 3 22 1
|
105 |
+
12 4 1 am
|
106 |
+
13 5 4 1
|
107 |
+
14 3 32 1
|
108 |
+
15 6 5 1
|
109 |
+
16 5 8 1
|
110 |
+
17 6 7 2
|
111 |
+
18 6 23 am
|
112 |
+
19 8 9 1
|
113 |
+
20 9 10 ar
|
114 |
+
21 9 11 ar
|
115 |
+
22 10 12 ar
|
116 |
+
23 11 13 ar
|
117 |
+
24 12 14 ar
|
118 |
+
25 13 14 ar
|
119 |
+
26 14 15 1
|
120 |
+
27 15 16 1
|
121 |
+
28 15 17 1
|
122 |
+
29 15 18 1
|
123 |
+
30 18 19 ar
|
124 |
+
31 18 20 ar
|
125 |
+
32 18 21 ar
|
126 |
+
33 25 33 am
|
127 |
+
34 33 34 1
|
128 |
+
35 33 39 1
|
129 |
+
36 34 35 1
|
130 |
+
37 35 36 1
|
131 |
+
38 36 37 1
|
132 |
+
39 37 38 1
|
133 |
+
40 39 40 1
|
134 |
+
41 40 41 1
|
135 |
+
42 41 42 1
|
136 |
+
43 42 43 1
|
137 |
+
44 3 44 1
|
138 |
+
45 4 45 1
|
139 |
+
46 5 46 1
|
140 |
+
47 8 47 1
|
141 |
+
48 8 48 1
|
142 |
+
49 10 49 1
|
143 |
+
50 11 50 1
|
144 |
+
51 12 51 1
|
145 |
+
52 13 52 1
|
146 |
+
53 23 53 1
|
147 |
+
54 24 54 1
|
148 |
+
55 27 55 1
|
149 |
+
56 27 56 1
|
150 |
+
57 28 57 1
|
151 |
+
58 28 58 1
|
152 |
+
59 34 59 1
|
153 |
+
60 34 60 1
|
154 |
+
61 35 61 1
|
155 |
+
62 35 62 1
|
156 |
+
63 36 63 1
|
157 |
+
64 36 64 1
|
158 |
+
65 37 65 1
|
159 |
+
66 37 66 1
|
160 |
+
67 38 67 1
|
161 |
+
68 38 68 1
|
162 |
+
69 38 69 1
|
163 |
+
70 39 70 1
|
164 |
+
71 39 71 1
|
165 |
+
72 40 72 1
|
166 |
+
73 40 73 1
|
167 |
+
74 41 74 1
|
168 |
+
75 41 75 1
|
169 |
+
76 42 76 1
|
170 |
+
77 42 77 1
|
171 |
+
78 43 78 1
|
172 |
+
79 43 79 1
|
173 |
+
80 43 80 1
|
174 |
+
@<TRIPOS>SUBSTRUCTURE
|
175 |
+
1 ACE 1
|
176 |
+
|
1a08/protein.pdb
ADDED
The diff for this file is too large to render.
See raw diff
|
|
1a0g-PMP-A-1/ligand.mol2
ADDED
@@ -0,0 +1,40 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
@<TRIPOS>MOLECULE
|
2 |
+
1a0g_PMP_A_1
|
3 |
+
16 16 0 0 0
|
4 |
+
SMALL
|
5 |
+
GASTEIGER
|
6 |
+
|
7 |
+
@<TRIPOS>ATOM
|
8 |
+
1 P 47.5950 22.0140 11.5570 P.3 1 UNL1 0.5329
|
9 |
+
2 O 47.0540 23.3140 11.9400 O.3 1 UNL1 -0.1145
|
10 |
+
3 O 48.4920 22.3300 10.3370 O.2 1 UNL1 -0.2224
|
11 |
+
4 O 48.3850 21.1910 12.4970 O.3 1 UNL1 -0.1145
|
12 |
+
5 O 46.3980 21.1920 10.9890 O.3 1 UNL1 -0.2653
|
13 |
+
6 N 42.7380 18.5790 11.1750 N.2 1 UNL1 -0.2452
|
14 |
+
7 C 42.6360 18.0450 12.4440 C.2 1 UNL1 0.0978
|
15 |
+
8 C 41.3420 17.3280 12.8560 C.3 1 UNL1 0.0555
|
16 |
+
9 C 43.7220 18.0950 13.3200 C.2 1 UNL1 0.2063
|
17 |
+
10 O 43.6220 17.5660 14.5900 O.2 1 UNL1 -0.2856
|
18 |
+
11 C 44.9050 18.6980 12.9250 C.2 1 UNL1 0.0369
|
19 |
+
12 C 46.1480 18.7650 13.8910 C.3 1 UNL1 0.1386
|
20 |
+
13 N 45.8810 18.7870 15.2390 N.3 1 UNL1 -0.1261
|
21 |
+
14 C 45.0020 19.2200 11.6410 C.2 1 UNL1 0.0275
|
22 |
+
15 C 46.3410 19.7870 11.1560 C.3 1 UNL1 0.1816
|
23 |
+
16 C 43.9110 19.1770 10.7790 C.2 1 UNL1 0.0965
|
24 |
+
@<TRIPOS>BOND
|
25 |
+
1 3 1 2
|
26 |
+
2 16 6 2
|
27 |
+
3 16 14 1
|
28 |
+
4 5 15 1
|
29 |
+
5 5 1 1
|
30 |
+
6 15 14 1
|
31 |
+
7 6 7 1
|
32 |
+
8 1 2 1
|
33 |
+
9 1 4 1
|
34 |
+
10 14 11 2
|
35 |
+
11 7 8 1
|
36 |
+
12 7 9 2
|
37 |
+
13 11 9 1
|
38 |
+
14 11 12 1
|
39 |
+
15 9 10 1
|
40 |
+
16 12 13 1
|
1a0g-PMP-A-1/protein.pdb
ADDED
The diff for this file is too large to render.
See raw diff
|
|
1a0g-PMP-B-1/ligand.mol2
ADDED
@@ -0,0 +1,40 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
@<TRIPOS>MOLECULE
|
2 |
+
1a0g_PMP_B_1
|
3 |
+
16 16 0 0 0
|
4 |
+
SMALL
|
5 |
+
GASTEIGER
|
6 |
+
|
7 |
+
@<TRIPOS>ATOM
|
8 |
+
1 P 21.7000 7.6060 34.1330 P.3 1 UNL1 0.5329
|
9 |
+
2 O 22.3450 6.3180 34.0750 O.2 1 UNL1 -0.2224
|
10 |
+
3 O 20.1740 7.3530 34.2910 O.3 1 UNL1 -0.1145
|
11 |
+
4 O 22.1430 8.6210 35.1120 O.3 1 UNL1 -0.1145
|
12 |
+
5 O 21.7660 8.2010 32.7000 O.3 1 UNL1 -0.2653
|
13 |
+
6 N 22.3070 10.6990 29.0430 N.2 1 UNL1 -0.2452
|
14 |
+
7 C 23.5350 11.2990 29.2180 C.2 1 UNL1 0.0978
|
15 |
+
8 C 24.2170 11.9360 28.0140 C.3 1 UNL1 0.0555
|
16 |
+
9 C 24.1380 11.3110 30.4750 C.2 1 UNL1 0.2063
|
17 |
+
10 O 25.3650 11.9330 30.6820 O.2 1 UNL1 -0.2856
|
18 |
+
11 C 23.4990 10.7240 31.5440 C.2 1 UNL1 0.0369
|
19 |
+
12 C 24.2170 10.6820 32.9290 C.3 1 UNL1 0.1386
|
20 |
+
13 N 23.7030 11.4840 33.9070 N.3 1 UNL1 -0.1261
|
21 |
+
14 C 22.2460 10.1300 31.3570 C.2 1 UNL1 0.0275
|
22 |
+
15 C 21.4670 9.5690 32.5370 C.3 1 UNL1 0.1816
|
23 |
+
16 C 21.6650 10.1180 30.1070 C.2 1 UNL1 0.0965
|
24 |
+
@<TRIPOS>BOND
|
25 |
+
1 8 7 1
|
26 |
+
2 6 7 2
|
27 |
+
3 6 16 1
|
28 |
+
4 7 9 1
|
29 |
+
5 16 14 2
|
30 |
+
6 9 10 1
|
31 |
+
7 9 11 2
|
32 |
+
8 14 11 1
|
33 |
+
9 14 15 1
|
34 |
+
10 11 12 1
|
35 |
+
11 15 5 1
|
36 |
+
12 5 1 1
|
37 |
+
13 12 13 1
|
38 |
+
14 2 1 2
|
39 |
+
15 1 3 1
|
40 |
+
16 1 4 1
|
1a0g-PMP-B-1/protein.pdb
ADDED
The diff for this file is too large to render.
See raw diff
|
|
1a0t-SUC-P-1/ligand.mol2
ADDED
@@ -0,0 +1,57 @@
|
|
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|
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|
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|
|
|
|
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|
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|
|
|
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|
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|
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|
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|
|
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|
|
|
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|
|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
|
|
|
|
|
1 |
+
# created with PyMOL 2.4.1
|
2 |
+
@<TRIPOS>MOLECULE
|
3 |
+
1a0t_SUC_P_1
|
4 |
+
23 24 1
|
5 |
+
SMALL
|
6 |
+
USER_CHARGES
|
7 |
+
@<TRIPOS>ATOM
|
8 |
+
1 C6' -47.510 -12.145 -11.779 C.3 1 SUC1 0.000
|
9 |
+
2 O6' -47.902 -12.831 -10.621 O.3 1 SUC1 0.000
|
10 |
+
3 C5' -48.064 -12.774 -13.026 C.3 1 SUC1 0.000
|
11 |
+
4 C4' -48.670 -14.175 -12.903 C.3 1 SUC1 0.000
|
12 |
+
5 O4' -50.005 -14.182 -12.388 O.3 1 SUC1 0.000
|
13 |
+
6 C3' -48.656 -14.581 -14.361 C.3 1 SUC1 0.000
|
14 |
+
7 O3' -48.865 -15.951 -14.606 O.3 1 SUC1 0.000
|
15 |
+
8 C2' -47.290 -14.025 -14.850 C.3 1 SUC1 0.000
|
16 |
+
9 O2' -47.021 -12.934 -14.002 O.3 1 SUC1 0.000
|
17 |
+
10 C1' -47.271 -13.519 -16.288 C.3 1 SUC1 0.000
|
18 |
+
11 O1' -48.490 -12.818 -16.536 O.3 1 SUC1 0.000
|
19 |
+
12 C1 -44.952 -14.645 -14.258 C.3 1 SUC1 0.000
|
20 |
+
13 O1 -46.273 -15.061 -14.648 O.3 1 SUC1 0.000
|
21 |
+
14 C2 -43.974 -15.813 -14.436 C.3 1 SUC1 0.000
|
22 |
+
15 O2 -43.985 -16.233 -15.801 O.3 1 SUC1 0.000
|
23 |
+
16 C3 -44.325 -16.949 -13.476 C.3 1 SUC1 0.000
|
24 |
+
17 O3 -43.375 -17.987 -13.642 O.3 1 SUC1 0.000
|
25 |
+
18 C4 -44.286 -16.442 -12.085 C.3 1 SUC1 0.000
|
26 |
+
19 O4 -44.613 -17.538 -11.187 O.3 1 SUC1 0.000
|
27 |
+
20 C5 -45.277 -15.304 -11.921 C.3 1 SUC1 0.000
|
28 |
+
21 O5 -44.918 -14.244 -12.860 O.3 1 SUC1 0.000
|
29 |
+
22 C6 -45.245 -14.758 -10.529 C.3 1 SUC1 0.000
|
30 |
+
23 O6 -46.115 -15.519 -9.679 O.3 1 SUC1 0.000
|
31 |
+
@<TRIPOS>BOND
|
32 |
+
1 1 2 1
|
33 |
+
2 1 3 1
|
34 |
+
3 3 9 1
|
35 |
+
4 3 4 1
|
36 |
+
5 4 5 1
|
37 |
+
6 4 6 1
|
38 |
+
7 6 7 1
|
39 |
+
8 6 8 1
|
40 |
+
9 8 9 1
|
41 |
+
10 8 10 1
|
42 |
+
11 10 11 1
|
43 |
+
12 12 13 1
|
44 |
+
13 12 14 1
|
45 |
+
14 12 21 1
|
46 |
+
15 8 13 1
|
47 |
+
16 14 15 1
|
48 |
+
17 14 16 1
|
49 |
+
18 16 17 1
|
50 |
+
19 16 18 1
|
51 |
+
20 18 19 1
|
52 |
+
21 18 20 1
|
53 |
+
22 20 21 1
|
54 |
+
23 20 22 1
|
55 |
+
24 22 23 1
|
56 |
+
@<TRIPOS>SUBSTRUCTURE
|
57 |
+
1 SUC1 1 GROUP 1 P SUC
|
1a0t-SUC-P-1/protein.pdb
ADDED
The diff for this file is too large to render.
See raw diff
|
|
1a0t-SUC-P-2/ligand.mol2
ADDED
@@ -0,0 +1,57 @@
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|
1 |
+
# created with PyMOL 2.4.1
|
2 |
+
@<TRIPOS>MOLECULE
|
3 |
+
1a0t_SUC_P_2
|
4 |
+
23 24 1
|
5 |
+
SMALL
|
6 |
+
USER_CHARGES
|
7 |
+
@<TRIPOS>ATOM
|
8 |
+
1 C6' -47.683 -14.833 -2.847 C.3 1 SUC2 0.000
|
9 |
+
2 O6' -46.637 -15.221 -1.967 O.3 1 SUC2 0.000
|
10 |
+
3 C5' -47.168 -14.209 -4.126 C.3 1 SUC2 0.000
|
11 |
+
4 C4' -48.176 -14.077 -5.259 C.3 1 SUC2 0.000
|
12 |
+
5 O4' -48.992 -12.913 -5.114 O.3 1 SUC2 0.000
|
13 |
+
6 C3' -47.256 -13.946 -6.451 C.3 1 SUC2 0.000
|
14 |
+
7 O3' -47.863 -14.210 -7.701 O.3 1 SUC2 0.000
|
15 |
+
8 C2' -46.093 -14.891 -6.101 C.3 1 SUC2 0.000
|
16 |
+
9 O2' -46.095 -14.991 -4.694 O.3 1 SUC2 0.000
|
17 |
+
10 C1' -44.697 -14.457 -6.588 C.3 1 SUC2 0.000
|
18 |
+
11 O1' -44.359 -13.197 -6.024 O.3 1 SUC2 0.000
|
19 |
+
12 C1 -45.526 -17.200 -6.301 C.3 1 SUC2 0.000
|
20 |
+
13 O1 -46.419 -16.169 -6.635 O.3 1 SUC2 0.000
|
21 |
+
14 C2 -45.517 -18.207 -7.425 C.3 1 SUC2 0.000
|
22 |
+
15 O2 -45.125 -17.558 -8.622 O.3 1 SUC2 0.000
|
23 |
+
16 C3 -46.881 -18.854 -7.551 C.3 1 SUC2 0.000
|
24 |
+
17 O3 -46.799 -19.811 -8.600 O.3 1 SUC2 0.000
|
25 |
+
18 C4 -47.222 -19.501 -6.243 C.3 1 SUC2 0.000
|
26 |
+
19 O4 -48.496 -20.104 -6.352 O.3 1 SUC2 0.000
|
27 |
+
20 C5 -47.251 -18.459 -5.142 C.3 1 SUC2 0.000
|
28 |
+
21 O5 -45.928 -17.847 -5.070 O.3 1 SUC2 0.000
|
29 |
+
22 C6 -47.569 -19.059 -3.815 C.3 1 SUC2 0.000
|
30 |
+
23 O6 -48.169 -18.099 -2.976 O.3 1 SUC2 0.000
|
31 |
+
@<TRIPOS>BOND
|
32 |
+
1 1 2 1
|
33 |
+
2 1 3 1
|
34 |
+
3 3 9 1
|
35 |
+
4 3 4 1
|
36 |
+
5 4 5 1
|
37 |
+
6 4 6 1
|
38 |
+
7 6 7 1
|
39 |
+
8 6 8 1
|
40 |
+
9 8 9 1
|
41 |
+
10 8 10 1
|
42 |
+
11 10 11 1
|
43 |
+
12 12 13 1
|
44 |
+
13 12 14 1
|
45 |
+
14 12 21 1
|
46 |
+
15 8 13 1
|
47 |
+
16 14 15 1
|
48 |
+
17 14 16 1
|
49 |
+
18 16 17 1
|
50 |
+
19 16 18 1
|
51 |
+
20 18 19 1
|
52 |
+
21 18 20 1
|
53 |
+
22 20 21 1
|
54 |
+
23 20 22 1
|
55 |
+
24 22 23 1
|
56 |
+
@<TRIPOS>SUBSTRUCTURE
|
57 |
+
1 SUC2 1 GROUP 1 P SUC
|
1a0t-SUC-P-2/protein.pdb
ADDED
The diff for this file is too large to render.
See raw diff
|
|
1a0t-SUC-Q-1/ligand.mol2
ADDED
@@ -0,0 +1,57 @@
|
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|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
# created with PyMOL 2.4.1
|
2 |
+
@<TRIPOS>MOLECULE
|
3 |
+
1a0t_SUC_Q_1
|
4 |
+
23 24 1
|
5 |
+
SMALL
|
6 |
+
USER_CHARGES
|
7 |
+
@<TRIPOS>ATOM
|
8 |
+
1 C6' -42.237 15.440 -11.164 C.3 1 SUC1 0.000
|
9 |
+
2 O6' -42.434 16.158 -9.965 O.3 1 SUC1 0.000
|
10 |
+
3 C5' -42.523 16.243 -12.423 C.3 1 SUC1 0.000
|
11 |
+
4 C4' -43.354 17.539 -12.313 C.3 1 SUC1 0.000
|
12 |
+
5 O4' -42.557 18.680 -11.949 O.3 1 SUC1 0.000
|
13 |
+
6 C3' -43.833 17.677 -13.756 C.3 1 SUC1 0.000
|
14 |
+
7 O3' -44.922 18.568 -13.961 O.3 1 SUC1 0.000
|
15 |
+
8 C2' -44.091 16.204 -14.190 C.3 1 SUC1 0.000
|
16 |
+
9 O2' -43.259 15.422 -13.360 O.3 1 SUC1 0.000
|
17 |
+
10 C1' -43.737 15.887 -15.640 C.3 1 SUC1 0.000
|
18 |
+
11 O1' -42.556 16.630 -15.980 O.3 1 SUC1 0.000
|
19 |
+
12 C1 -45.816 14.536 -13.461 C.3 1 SUC1 0.000
|
20 |
+
13 O1 -45.499 15.877 -13.893 O.3 1 SUC1 0.000
|
21 |
+
14 C2 -47.330 14.308 -13.548 C.3 1 SUC1 0.000
|
22 |
+
15 O2 -47.763 14.510 -14.894 O.3 1 SUC1 0.000
|
23 |
+
16 C3 -48.074 15.215 -12.567 C.3 1 SUC1 0.000
|
24 |
+
17 O3 -49.459 14.919 -12.658 O.3 1 SUC1 0.000
|
25 |
+
18 C4 -47.587 14.953 -11.193 C.3 1 SUC1 0.000
|
26 |
+
19 O4 -48.315 15.829 -10.283 O.3 1 SUC1 0.000
|
27 |
+
20 C5 -46.086 15.205 -11.108 C.3 1 SUC1 0.000
|
28 |
+
21 O5 -45.416 14.320 -12.073 O.3 1 SUC1 0.000
|
29 |
+
22 C6 -45.557 14.914 -9.729 C.3 1 SUC1 0.000
|
30 |
+
23 O6 -45.583 16.089 -8.919 O.3 1 SUC1 0.000
|
31 |
+
@<TRIPOS>BOND
|
32 |
+
1 1 2 1
|
33 |
+
2 1 3 1
|
34 |
+
3 3 9 1
|
35 |
+
4 3 4 1
|
36 |
+
5 4 5 1
|
37 |
+
6 4 6 1
|
38 |
+
7 6 7 1
|
39 |
+
8 6 8 1
|
40 |
+
9 8 9 1
|
41 |
+
10 8 10 1
|
42 |
+
11 10 11 1
|
43 |
+
12 12 13 1
|
44 |
+
13 12 14 1
|
45 |
+
14 12 21 1
|
46 |
+
15 8 13 1
|
47 |
+
16 14 15 1
|
48 |
+
17 14 16 1
|
49 |
+
18 16 17 1
|
50 |
+
19 16 18 1
|
51 |
+
20 18 19 1
|
52 |
+
21 18 20 1
|
53 |
+
22 20 21 1
|
54 |
+
23 20 22 1
|
55 |
+
24 22 23 1
|
56 |
+
@<TRIPOS>SUBSTRUCTURE
|
57 |
+
1 SUC1 1 GROUP 1 Q SUC
|
1a0t-SUC-Q-1/protein.pdb
ADDED
The diff for this file is too large to render.
See raw diff
|
|
1a0t-SUC-Q-2/ligand.mol2
ADDED
@@ -0,0 +1,57 @@
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
# created with PyMOL 2.4.1
|
2 |
+
@<TRIPOS>MOLECULE
|
3 |
+
1a0t_SUC_Q_2
|
4 |
+
23 24 1
|
5 |
+
SMALL
|
6 |
+
USER_CHARGES
|
7 |
+
@<TRIPOS>ATOM
|
8 |
+
1 C6' -43.887 17.080 -2.162 C.3 1 SUC2 0.000
|
9 |
+
2 O6' -44.759 16.457 -1.230 O.3 1 SUC2 0.000
|
10 |
+
3 C5' -43.686 16.283 -3.434 C.3 1 SUC2 0.000
|
11 |
+
4 C4' -43.089 17.050 -4.606 C.3 1 SUC2 0.000
|
12 |
+
5 O4' -41.668 17.129 -4.518 O.3 1 SUC2 0.000
|
13 |
+
6 C3' -43.506 16.178 -5.770 C.3 1 SUC2 0.000
|
14 |
+
7 O3' -43.433 16.801 -7.050 O.3 1 SUC2 0.000
|
15 |
+
8 C2' -44.917 15.696 -5.355 C.3 1 SUC2 0.000
|
16 |
+
9 O2' -44.941 15.774 -3.941 O.3 1 SUC2 0.000
|
17 |
+
10 C1' -45.293 14.261 -5.786 C.3 1 SUC2 0.000
|
18 |
+
11 O1' -44.336 13.334 -5.281 O.3 1 SUC2 0.000
|
19 |
+
12 C1 -47.188 16.416 -5.439 C.3 1 SUC2 0.000
|
20 |
+
13 O1 -45.875 16.644 -5.869 O.3 1 SUC2 0.000
|
21 |
+
14 C2 -48.155 16.890 -6.501 C.3 1 SUC2 0.000
|
22 |
+
15 O2 -47.889 16.197 -7.701 O.3 1 SUC2 0.000
|
23 |
+
16 C3 -48.076 18.392 -6.661 C.3 1 SUC2 0.000
|
24 |
+
17 O3 -49.034 18.764 -7.640 O.3 1 SUC2 0.000
|
25 |
+
18 C4 -48.368 19.029 -5.326 C.3 1 SUC2 0.000
|
26 |
+
19 O4 -48.307 20.441 -5.451 O.3 1 SUC2 0.000
|
27 |
+
20 C5 -47.343 18.572 -4.298 C.3 1 SUC2 0.000
|
28 |
+
21 O5 -47.444 17.126 -4.208 O.3 1 SUC2 0.000
|
29 |
+
22 C6 -47.611 19.168 -2.953 C.3 1 SUC2 0.000
|
30 |
+
23 O6 -46.447 19.154 -2.147 O.3 1 SUC2 0.000
|
31 |
+
@<TRIPOS>BOND
|
32 |
+
1 1 2 1
|
33 |
+
2 1 3 1
|
34 |
+
3 3 9 1
|
35 |
+
4 3 4 1
|
36 |
+
5 4 5 1
|
37 |
+
6 4 6 1
|
38 |
+
7 6 7 1
|
39 |
+
8 6 8 1
|
40 |
+
9 8 9 1
|
41 |
+
10 8 10 1
|
42 |
+
11 10 11 1
|
43 |
+
12 12 13 1
|
44 |
+
13 12 14 1
|
45 |
+
14 12 21 1
|
46 |
+
15 8 13 1
|
47 |
+
16 14 15 1
|
48 |
+
17 14 16 1
|
49 |
+
18 16 17 1
|
50 |
+
19 16 18 1
|
51 |
+
20 18 19 1
|
52 |
+
21 18 20 1
|
53 |
+
22 20 21 1
|
54 |
+
23 20 22 1
|
55 |
+
24 22 23 1
|
56 |
+
@<TRIPOS>SUBSTRUCTURE
|
57 |
+
1 SUC2 1 GROUP 1 Q SUC
|
1a0t-SUC-Q-2/protein.pdb
ADDED
The diff for this file is too large to render.
See raw diff
|
|
1a0t-SUC-R-1/ligand.mol2
ADDED
@@ -0,0 +1,57 @@
|
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|
|
|
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|
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|
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|
|
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|
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|
|
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|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
# created with PyMOL 2.4.1
|
2 |
+
@<TRIPOS>MOLECULE
|
3 |
+
1a0t_SUC_R_1
|
4 |
+
23 24 1
|
5 |
+
SMALL
|
6 |
+
USER_CHARGES
|
7 |
+
@<TRIPOS>ATOM
|
8 |
+
1 C6' -20.762 -2.935 -12.221 C.3 1 SUC1 0.000
|
9 |
+
2 O6' -19.947 -2.945 -11.072 O.3 1 SUC1 0.000
|
10 |
+
3 C5' -19.981 -3.085 -13.511 C.3 1 SUC1 0.000
|
11 |
+
4 C4' -18.451 -2.946 -13.452 C.3 1 SUC1 0.000
|
12 |
+
5 O4' -17.795 -4.154 -13.080 O.3 1 SUC1 0.000
|
13 |
+
6 C3' -18.164 -2.630 -14.904 C.3 1 SUC1 0.000
|
14 |
+
7 O3' -16.893 -2.078 -15.156 O.3 1 SUC1 0.000
|
15 |
+
8 C2' -19.348 -1.724 -15.320 C.3 1 SUC1 0.000
|
16 |
+
9 O2' -20.400 -2.073 -14.455 O.3 1 SUC1 0.000
|
17 |
+
10 C1' -19.828 -1.907 -16.750 C.3 1 SUC1 0.000
|
18 |
+
11 O1' -19.828 -3.308 -17.014 O.3 1 SUC1 0.000
|
19 |
+
12 C1 -19.955 0.586 -14.594 C.3 1 SUC1 0.000
|
20 |
+
13 O1 -18.953 -0.334 -15.063 O.3 1 SUC1 0.000
|
21 |
+
14 C2 -19.412 2.013 -14.702 C.3 1 SUC1 0.000
|
22 |
+
15 O2 -19.070 2.283 -16.068 O.3 1 SUC1 0.000
|
23 |
+
16 C3 -18.230 2.206 -13.739 C.3 1 SUC1 0.000
|
24 |
+
17 O3 -17.787 3.550 -13.837 O.3 1 SUC1 0.000
|
25 |
+
18 C4 -18.681 1.912 -12.349 C.3 1 SUC1 0.000
|
26 |
+
19 O4 -17.548 2.106 -11.447 O.3 1 SUC1 0.000
|
27 |
+
20 C5 -19.197 0.481 -12.259 C.3 1 SUC1 0.000
|
28 |
+
21 O5 -20.299 0.334 -13.192 O.3 1 SUC1 0.000
|
29 |
+
22 C6 -19.692 0.155 -10.884 C.3 1 SUC1 0.000
|
30 |
+
23 O6 -18.624 -0.324 -10.058 O.3 1 SUC1 0.000
|
31 |
+
@<TRIPOS>BOND
|
32 |
+
1 1 2 1
|
33 |
+
2 1 3 1
|
34 |
+
3 3 9 1
|
35 |
+
4 3 4 1
|
36 |
+
5 4 5 1
|
37 |
+
6 4 6 1
|
38 |
+
7 6 7 1
|
39 |
+
8 6 8 1
|
40 |
+
9 8 9 1
|
41 |
+
10 8 10 1
|
42 |
+
11 10 11 1
|
43 |
+
12 12 13 1
|
44 |
+
13 12 14 1
|
45 |
+
14 12 21 1
|
46 |
+
15 8 13 1
|
47 |
+
16 14 15 1
|
48 |
+
17 14 16 1
|
49 |
+
18 16 17 1
|
50 |
+
19 16 18 1
|
51 |
+
20 18 19 1
|
52 |
+
21 18 20 1
|
53 |
+
22 20 21 1
|
54 |
+
23 20 22 1
|
55 |
+
24 22 23 1
|
56 |
+
@<TRIPOS>SUBSTRUCTURE
|
57 |
+
1 SUC1 1 GROUP 1 R SUC
|
1a0t-SUC-R-1/protein.pdb
ADDED
The diff for this file is too large to render.
See raw diff
|
|
1a0t-SUC-R-2/ligand.mol2
ADDED
@@ -0,0 +1,57 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
|
|
|
|
|
1 |
+
# created with PyMOL 2.4.1
|
2 |
+
@<TRIPOS>MOLECULE
|
3 |
+
1a0t_SUC_R_2
|
4 |
+
23 24 1
|
5 |
+
SMALL
|
6 |
+
USER_CHARGES
|
7 |
+
@<TRIPOS>ATOM
|
8 |
+
1 C6' -18.140 -2.445 -3.354 C.3 1 SUC2 0.000
|
9 |
+
2 O6' -18.096 -1.332 -2.486 O.3 1 SUC2 0.000
|
10 |
+
3 C5' -18.975 -2.210 -4.588 C.3 1 SUC2 0.000
|
11 |
+
4 C4' -18.608 -3.072 -5.790 C.3 1 SUC2 0.000
|
12 |
+
5 O4' -19.222 -4.364 -5.739 O.3 1 SUC2 0.000
|
13 |
+
6 C3' -19.174 -2.259 -6.930 C.3 1 SUC2 0.000
|
14 |
+
7 O3' -18.628 -2.573 -8.206 O.3 1 SUC2 0.000
|
15 |
+
8 C2' -18.941 -0.801 -6.482 C.3 1 SUC2 0.000
|
16 |
+
9 O2' -18.843 -0.845 -5.070 O.3 1 SUC2 0.000
|
17 |
+
10 C1' -20.011 0.236 -6.896 C.3 1 SUC2 0.000
|
18 |
+
11 O1' -21.266 -0.092 -6.297 O.3 1 SUC2 0.000
|
19 |
+
12 C1 -17.251 0.837 -6.606 C.3 1 SUC2 0.000
|
20 |
+
13 O1 -17.680 -0.423 -7.001 O.3 1 SUC2 0.000
|
21 |
+
14 C2 -16.452 1.452 -7.734 C.3 1 SUC2 0.000
|
22 |
+
15 O2 -17.273 1.541 -8.891 O.3 1 SUC2 0.000
|
23 |
+
16 C3 -15.190 0.640 -7.986 C.3 1 SUC2 0.000
|
24 |
+
17 O3 -14.457 1.288 -9.027 O.3 1 SUC2 0.000
|
25 |
+
18 C4 -14.401 0.580 -6.719 C.3 1 SUC2 0.000
|
26 |
+
19 O4 -13.236 -0.181 -6.955 O.3 1 SUC2 0.000
|
27 |
+
20 C5 -15.229 -0.072 -5.617 C.3 1 SUC2 0.000
|
28 |
+
21 O5 -16.434 0.736 -5.420 O.3 1 SUC2 0.000
|
29 |
+
22 C6 -14.483 -0.135 -4.320 C.3 1 SUC2 0.000
|
30 |
+
23 O6 -14.984 -1.181 -3.504 O.3 1 SUC2 0.000
|
31 |
+
@<TRIPOS>BOND
|
32 |
+
1 1 2 1
|
33 |
+
2 1 3 1
|
34 |
+
3 3 9 1
|
35 |
+
4 3 4 1
|
36 |
+
5 4 5 1
|
37 |
+
6 4 6 1
|
38 |
+
7 6 7 1
|
39 |
+
8 6 8 1
|
40 |
+
9 8 9 1
|
41 |
+
10 8 10 1
|
42 |
+
11 10 11 1
|
43 |
+
12 12 13 1
|
44 |
+
13 12 14 1
|
45 |
+
14 12 21 1
|
46 |
+
15 8 13 1
|
47 |
+
16 14 15 1
|
48 |
+
17 14 16 1
|
49 |
+
18 16 17 1
|
50 |
+
19 16 18 1
|
51 |
+
20 18 19 1
|
52 |
+
21 18 20 1
|
53 |
+
22 20 21 1
|
54 |
+
23 20 22 1
|
55 |
+
24 22 23 1
|
56 |
+
@<TRIPOS>SUBSTRUCTURE
|
57 |
+
1 SUC2 1 GROUP 1 R SUC
|
1a0t-SUC-R-2/protein.pdb
ADDED
The diff for this file is too large to render.
See raw diff
|
|
1a1b/ligand.mol2
ADDED
@@ -0,0 +1,164 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
@<TRIPOS>MOLECULE
|
2 |
+
1a1b_ligand
|
3 |
+
78 78 0 0 0
|
4 |
+
SMALL
|
5 |
+
GASTEIGER
|
6 |
+
|
7 |
+
@<TRIPOS>ATOM
|
8 |
+
1 H 43.8651 -10.0472 36.6279 H 1 UNL1 0.0322
|
9 |
+
2 H 45.5912 -9.5533 36.6856 H 1 UNL1 0.0322
|
10 |
+
3 H 44.4502 -8.7040 35.5886 H 1 UNL1 0.0322
|
11 |
+
4 H 42.5451 -9.1894 38.0734 H 1 UNL1 0.1495
|
12 |
+
5 H 43.1296 -6.5773 39.3352 H 1 UNL1 0.0598
|
13 |
+
6 H 40.7364 -6.8995 40.1725 H 1 UNL1 0.0336
|
14 |
+
7 H 40.6580 -8.3735 39.1488 H 1 UNL1 0.0336
|
15 |
+
8 H 40.1127 -8.1894 36.9151 H 1 UNL1 0.0621
|
16 |
+
9 H 41.4384 -4.7040 38.9586 H 1 UNL1 0.0621
|
17 |
+
10 H 39.5697 -6.8313 34.9395 H 1 UNL1 0.0654
|
18 |
+
11 H 40.9174 -3.3216 36.9851 H 1 UNL1 0.0654
|
19 |
+
12 H 43.1670 -6.3738 41.5538 H 1 UNL1 0.1495
|
20 |
+
13 H 44.2195 -8.6623 42.9892 H 1 UNL1 0.0595
|
21 |
+
14 H 44.2281 -7.1164 44.8937 H 1 UNL1 0.0293
|
22 |
+
15 H 43.3249 -5.9213 43.9023 H 1 UNL1 0.0293
|
23 |
+
16 H 45.6753 -5.3819 44.0353 H 1 UNL1 0.0380
|
24 |
+
17 H 45.1805 -5.7813 42.3554 H 1 UNL1 0.0380
|
25 |
+
18 H 43.4331 -10.2583 46.2790 H 1 UNL1 0.0464
|
26 |
+
19 H 44.3730 -9.2471 45.1297 H 1 UNL1 0.0464
|
27 |
+
20 H 43.7436 -10.6877 43.2521 H 1 UNL1 0.0280
|
28 |
+
21 H 42.6093 -11.6167 44.2900 H 1 UNL1 0.0280
|
29 |
+
22 H 44.3317 -12.6936 45.4350 H 1 UNL1 0.0266
|
30 |
+
23 H 45.5299 -11.4130 45.0460 H 1 UNL1 0.0266
|
31 |
+
24 H 45.9269 -13.4394 43.6983 H 1 UNL1 0.0263
|
32 |
+
25 H 45.4506 -12.0474 42.6677 H 1 UNL1 0.0263
|
33 |
+
26 H 44.3417 -14.1319 41.9302 H 1 UNL1 0.0230
|
34 |
+
27 H 43.1397 -12.9397 42.5305 H 1 UNL1 0.0230
|
35 |
+
28 H 43.6160 -14.3317 43.5611 H 1 UNL1 0.0230
|
36 |
+
29 H 40.8324 -10.5049 45.7104 H 1 UNL1 0.0464
|
37 |
+
30 H 40.1812 -8.9608 45.0636 H 1 UNL1 0.0464
|
38 |
+
31 H 42.1990 -9.0149 47.3471 H 1 UNL1 0.0280
|
39 |
+
32 H 40.4415 -9.2238 47.6540 H 1 UNL1 0.0280
|
40 |
+
33 H 39.9586 -6.9738 46.9188 H 1 UNL1 0.0266
|
41 |
+
34 H 41.6122 -6.7636 46.2496 H 1 UNL1 0.0266
|
42 |
+
35 H 42.5321 -7.2527 48.5495 H 1 UNL1 0.0263
|
43 |
+
36 H 40.8467 -7.2582 49.1710 H 1 UNL1 0.0263
|
44 |
+
37 H 41.9123 -5.0452 49.4843 H 1 UNL1 0.0230
|
45 |
+
38 C 44.2360 -8.1990 37.6730 C.2 1 UNL1 0.2105
|
46 |
+
39 O 44.8900 -7.1680 37.7910 O.2 1 UNL1 -0.2761
|
47 |
+
40 C 44.5580 -9.1950 36.5670 C.3 1 UNL1 0.0122
|
48 |
+
41 N 43.1070 -8.4040 38.3330 N.am 1 UNL1 -0.3039
|
49 |
+
42 C 42.6420 -7.5610 39.4030 C.3 1 UNL1 0.1033
|
50 |
+
43 C 42.9860 -8.1930 40.7250 C.2 1 UNL1 0.2343
|
51 |
+
44 O 43.0380 -9.4310 40.8380 O.2 1 UNL1 -0.2738
|
52 |
+
45 C 41.1280 -7.3860 39.2670 C.3 1 UNL1 -0.0007
|
53 |
+
46 C 40.8020 -6.5290 38.0580 C.ar 1 UNL1 -0.0449
|
54 |
+
47 C 40.2830 -7.1190 36.9330 C.ar 1 UNL1 -0.0550
|
55 |
+
48 C 41.0250 -5.1690 38.0710 C.ar 1 UNL1 -0.0550
|
56 |
+
49 C 39.9770 -6.3570 35.8250 C.ar 1 UNL1 -0.0191
|
57 |
+
50 C 40.7290 -4.3890 36.9680 C.ar 1 UNL1 -0.0191
|
58 |
+
51 C 40.1880 -4.9880 35.8390 C.ar 1 UNL1 0.1322
|
59 |
+
52 O 39.7000 -4.1850 34.7380 O.3 1 UNL1 -0.4011
|
60 |
+
53 P 40.5630 -3.9720 33.4060 P.3 1 UNL1 0.5886
|
61 |
+
54 O 40.4000 -5.2520 32.7070 O.2 1 UNL1 -0.2114
|
62 |
+
55 O 39.8760 -2.8040 32.8150 O.3 1 UNL1 -0.1039
|
63 |
+
56 O 41.9290 -3.6980 33.9550 O.3 1 UNL1 -0.1039
|
64 |
+
57 H 40.5322 -4.9488 48.3386 H 1 UNL1 0.0230
|
65 |
+
58 N 43.2010 -7.3590 41.7220 N.am 1 UNL1 -0.3024
|
66 |
+
59 C 43.4870 -7.8450 43.0630 C.3 1 UNL1 0.1001
|
67 |
+
60 C 42.2290 -8.3700 43.7890 C.2 1 UNL1 0.2359
|
68 |
+
61 O 41.1100 -7.9850 43.4110 O.2 1 UNL1 -0.2736
|
69 |
+
62 C 44.0590 -6.7400 43.8740 C.3 1 UNL1 -0.0158
|
70 |
+
63 C 45.3490 -6.1890 43.3630 C.3 1 UNL1 0.0513
|
71 |
+
64 C 46.4500 -7.2250 43.2850 C.2 1 UNL1 0.3561
|
72 |
+
65 O 46.6540 -7.9680 44.2480 O.co2 1 UNL1 -0.2464
|
73 |
+
66 O 47.1120 -7.2700 42.2500 O.co2 1 UNL1 -0.2464
|
74 |
+
67 H 42.2176 -4.9433 47.7171 H 1 UNL1 0.0230
|
75 |
+
68 N 42.2650 -9.2250 44.8290 N.am 1 UNL1 -0.3000
|
76 |
+
69 C 43.4990 -9.9060 45.2390 C.3 1 UNL1 0.0147
|
77 |
+
70 C 43.5630 -11.0690 44.2680 C.3 1 UNL1 -0.0372
|
78 |
+
71 C 44.6800 -11.9950 44.6600 C.3 1 UNL1 -0.0519
|
79 |
+
72 C 45.1020 -12.7650 43.4250 C.3 1 UNL1 -0.0559
|
80 |
+
73 C 43.9700 -13.6010 42.8190 C.3 1 UNL1 -0.0653
|
81 |
+
74 C 41.0240 -9.4280 45.5940 C.3 1 UNL1 0.0147
|
82 |
+
75 C 41.1890 -8.7770 46.9820 C.3 1 UNL1 -0.0372
|
83 |
+
76 C 41.0170 -7.2490 47.0370 C.3 1 UNL1 -0.0519
|
84 |
+
77 C 41.5180 -6.8540 48.3990 C.3 1 UNL1 -0.0559
|
85 |
+
78 C 41.5470 -5.3450 48.4910 C.3 1 UNL1 -0.0653
|
86 |
+
@<TRIPOS>BOND
|
87 |
+
1 54 53 2
|
88 |
+
2 55 53 1
|
89 |
+
3 53 56 1
|
90 |
+
4 53 52 1
|
91 |
+
5 52 51 1
|
92 |
+
6 10 49 1
|
93 |
+
7 3 40 1
|
94 |
+
8 49 51 ar
|
95 |
+
9 49 47 ar
|
96 |
+
10 51 50 ar
|
97 |
+
11 40 1 1
|
98 |
+
12 40 2 1
|
99 |
+
13 40 38 1
|
100 |
+
14 8 47 1
|
101 |
+
15 47 46 ar
|
102 |
+
16 50 11 1
|
103 |
+
17 50 48 ar
|
104 |
+
18 38 39 2
|
105 |
+
19 38 41 am
|
106 |
+
20 46 48 ar
|
107 |
+
21 46 45 1
|
108 |
+
22 48 9 1
|
109 |
+
23 4 41 1
|
110 |
+
24 41 42 1
|
111 |
+
25 7 45 1
|
112 |
+
26 45 42 1
|
113 |
+
27 45 6 1
|
114 |
+
28 5 42 1
|
115 |
+
29 42 43 1
|
116 |
+
30 43 44 2
|
117 |
+
31 43 58 am
|
118 |
+
32 12 58 1
|
119 |
+
33 58 59 1
|
120 |
+
34 26 73 1
|
121 |
+
35 66 64 ar
|
122 |
+
36 17 63 1
|
123 |
+
37 27 73 1
|
124 |
+
38 25 72 1
|
125 |
+
39 73 72 1
|
126 |
+
40 73 28 1
|
127 |
+
41 13 59 1
|
128 |
+
42 59 60 1
|
129 |
+
43 59 62 1
|
130 |
+
44 20 70 1
|
131 |
+
45 64 63 1
|
132 |
+
46 64 65 ar
|
133 |
+
47 63 62 1
|
134 |
+
48 63 16 1
|
135 |
+
49 61 60 2
|
136 |
+
50 72 24 1
|
137 |
+
51 72 71 1
|
138 |
+
52 60 68 am
|
139 |
+
53 62 15 1
|
140 |
+
54 62 14 1
|
141 |
+
55 70 21 1
|
142 |
+
56 70 71 1
|
143 |
+
57 70 69 1
|
144 |
+
58 71 23 1
|
145 |
+
59 71 22 1
|
146 |
+
60 68 69 1
|
147 |
+
61 68 74 1
|
148 |
+
62 30 74 1
|
149 |
+
63 19 69 1
|
150 |
+
64 69 18 1
|
151 |
+
65 74 29 1
|
152 |
+
66 74 75 1
|
153 |
+
67 34 76 1
|
154 |
+
68 33 76 1
|
155 |
+
69 75 76 1
|
156 |
+
70 75 31 1
|
157 |
+
71 75 32 1
|
158 |
+
72 76 77 1
|
159 |
+
73 67 78 1
|
160 |
+
74 57 78 1
|
161 |
+
75 77 78 1
|
162 |
+
76 77 35 1
|
163 |
+
77 77 36 1
|
164 |
+
78 78 37 1
|
1a1b/protein.pdb
ADDED
The diff for this file is too large to render.
See raw diff
|
|
1a1c/ligand.mol2
ADDED
@@ -0,0 +1,155 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
@<TRIPOS>MOLECULE
|
2 |
+
1a1c_ligand
|
3 |
+
73 74 0 0 0
|
4 |
+
SMALL
|
5 |
+
GASTEIGER
|
6 |
+
|
7 |
+
@<TRIPOS>ATOM
|
8 |
+
1 H 42.8456 -9.9813 36.7103 H 1 UNL1 0.0322
|
9 |
+
2 H 44.6278 -9.7577 36.7329 H 1 UNL1 0.0322
|
10 |
+
3 H 43.6046 -8.7128 35.6898 H 1 UNL1 0.0322
|
11 |
+
4 H 41.6654 -8.9984 38.0437 H 1 UNL1 0.1495
|
12 |
+
5 H 42.4925 -6.5595 39.4653 H 1 UNL1 0.0598
|
13 |
+
6 H 40.2159 -6.7628 40.4436 H 1 UNL1 0.0336
|
14 |
+
7 H 39.9939 -8.2780 39.5046 H 1 UNL1 0.0336
|
15 |
+
8 H 39.4343 -8.1634 37.1687 H 1 UNL1 0.0621
|
16 |
+
9 H 40.6878 -4.6420 39.2048 H 1 UNL1 0.0621
|
17 |
+
10 H 38.7241 -6.7948 35.2591 H 1 UNL1 0.0654
|
18 |
+
11 H 39.9950 -3.2661 37.2881 H 1 UNL1 0.0654
|
19 |
+
12 H 42.3345 -6.4509 41.8163 H 1 UNL1 0.1495
|
20 |
+
13 H 43.6652 -8.6935 43.1011 H 1 UNL1 0.0595
|
21 |
+
14 H 43.5610 -7.2273 45.0952 H 1 UNL1 0.0293
|
22 |
+
15 H 42.4654 -6.1104 44.2126 H 1 UNL1 0.0293
|
23 |
+
16 H 44.6576 -5.2285 44.0296 H 1 UNL1 0.0380
|
24 |
+
17 H 44.2365 -5.9480 42.4384 H 1 UNL1 0.0380
|
25 |
+
18 H 42.8808 -10.9430 46.0014 H 1 UNL1 0.0428
|
26 |
+
19 H 43.7138 -9.4063 45.5876 H 1 UNL1 0.0428
|
27 |
+
20 H 43.5174 -10.6853 44.3416 H 1 UNL1 0.0428
|
28 |
+
21 H 40.7173 -11.0568 45.9138 H 1 UNL1 0.0464
|
29 |
+
22 H 39.7156 -9.7567 45.1837 H 1 UNL1 0.0464
|
30 |
+
23 H 41.7654 -9.2941 47.4045 H 1 UNL1 0.0280
|
31 |
+
24 H 40.0301 -9.6393 47.7146 H 1 UNL1 0.0280
|
32 |
+
25 H 39.3999 -7.5429 46.6893 H 1 UNL1 0.0268
|
33 |
+
26 H 41.1149 -7.2032 46.2767 H 1 UNL1 0.0268
|
34 |
+
27 H 39.8762 -7.5575 48.9792 H 1 UNL1 0.0301
|
35 |
+
28 H 39.4303 -5.3435 48.3384 H 1 UNL1 0.0268
|
36 |
+
29 H 41.1102 -5.0965 47.7522 H 1 UNL1 0.0268
|
37 |
+
30 H 42.7680 -7.4746 48.2152 H 1 UNL1 0.0268
|
38 |
+
31 H 41.9252 -8.3874 49.5125 H 1 UNL1 0.0268
|
39 |
+
32 H 42.3517 -6.6413 50.9463 H 1 UNL1 0.0265
|
40 |
+
33 H 43.0427 -5.6654 49.6058 H 1 UNL1 0.0265
|
41 |
+
34 C 43.5190 -8.2430 37.7910 C.2 1 UNL1 0.2105
|
42 |
+
35 O 44.3230 -7.2900 37.9570 O.2 1 UNL1 -0.2761
|
43 |
+
36 C 43.6590 -9.2430 36.6520 C.3 1 UNL1 0.0122
|
44 |
+
37 N 42.3330 -8.3420 38.3950 N.am 1 UNL1 -0.3039
|
45 |
+
38 C 41.9790 -7.5290 39.5450 C.3 1 UNL1 0.1033
|
46 |
+
39 C 42.3860 -8.1830 40.8420 C.2 1 UNL1 0.2343
|
47 |
+
40 O 42.5910 -9.3890 40.8830 O.2 1 UNL1 -0.2738
|
48 |
+
41 C 40.5100 -7.3070 39.5340 C.3 1 UNL1 -0.0007
|
49 |
+
42 C 40.1230 -6.4930 38.3120 C.ar 1 UNL1 -0.0449
|
50 |
+
43 C 39.5580 -7.0870 37.2010 C.ar 1 UNL1 -0.0550
|
51 |
+
44 C 40.2580 -5.1200 38.3320 C.ar 1 UNL1 -0.0550
|
52 |
+
45 C 39.1510 -6.3180 36.1340 C.ar 1 UNL1 -0.0191
|
53 |
+
46 C 39.8570 -4.3410 37.2630 C.ar 1 UNL1 -0.0191
|
54 |
+
47 C 39.2830 -4.9390 36.1700 C.ar 1 UNL1 0.1322
|
55 |
+
48 O 38.8370 -4.1920 35.2070 O.3 1 UNL1 -0.4011
|
56 |
+
49 P 39.7940 -3.8520 33.8240 P.3 1 UNL1 0.5886
|
57 |
+
50 O 39.8700 -5.1270 33.1020 O.2 1 UNL1 -0.2114
|
58 |
+
51 O 38.9180 -2.7610 33.3280 O.3 1 UNL1 -0.1039
|
59 |
+
52 O 41.0570 -3.5150 34.5650 O.3 1 UNL1 -0.1039
|
60 |
+
53 H 40.1972 -5.8461 50.5851 H 1 UNL1 0.0265
|
61 |
+
54 N 42.4950 -7.4340 41.9040 N.am 1 UNL1 -0.3024
|
62 |
+
55 C 42.8420 -7.9730 43.2160 C.3 1 UNL1 0.1001
|
63 |
+
56 C 41.6530 -8.6770 43.8690 C.2 1 UNL1 0.2357
|
64 |
+
57 O 40.5120 -8.3620 43.4900 O.2 1 UNL1 -0.2736
|
65 |
+
58 C 43.2860 -6.8350 44.1050 C.3 1 UNL1 -0.0158
|
66 |
+
59 C 44.4590 -6.1680 43.4930 C.3 1 UNL1 0.0513
|
67 |
+
60 C 45.6790 -7.0390 43.5640 C.2 1 UNL1 0.3561
|
68 |
+
61 O 45.9380 -7.6060 44.6290 O.co2 1 UNL1 -0.2464
|
69 |
+
62 O 46.3740 -7.1170 42.5580 O.co2 1 UNL1 -0.2464
|
70 |
+
63 H 41.1518 -4.4084 50.0867 H 1 UNL1 0.0265
|
71 |
+
64 N 41.7790 -9.6160 44.8130 N.am 1 UNL1 -0.3030
|
72 |
+
65 C 43.0500 -10.1980 45.2100 C.3 1 UNL1 0.0032
|
73 |
+
66 C 40.6660 -9.9810 45.6900 C.3 1 UNL1 0.0144
|
74 |
+
67 C 40.7430 -9.1770 47.0160 C.3 1 UNL1 -0.0369
|
75 |
+
68 C 40.4450 -7.6970 46.9960 C.3 1 UNL1 -0.0488
|
76 |
+
69 C 40.6520 -7.1010 48.3470 C.3 1 UNL1 -0.0410
|
77 |
+
70 C 40.4800 -5.6460 48.4670 C.3 1 UNL1 -0.0502
|
78 |
+
71 C 41.9700 -7.4310 48.9710 C.3 1 UNL1 -0.0502
|
79 |
+
72 C 42.1810 -6.2700 49.9250 C.3 1 UNL1 -0.0528
|
80 |
+
73 C 40.9440 -5.4670 49.8720 C.3 1 UNL1 -0.0528
|
81 |
+
@<TRIPOS>BOND
|
82 |
+
1 50 49 2
|
83 |
+
2 51 49 1
|
84 |
+
3 49 52 1
|
85 |
+
4 49 48 1
|
86 |
+
5 48 47 1
|
87 |
+
6 10 45 1
|
88 |
+
7 3 36 1
|
89 |
+
8 45 47 ar
|
90 |
+
9 45 43 ar
|
91 |
+
10 47 46 ar
|
92 |
+
11 36 1 1
|
93 |
+
12 36 2 1
|
94 |
+
13 36 34 1
|
95 |
+
14 8 43 1
|
96 |
+
15 43 42 ar
|
97 |
+
16 46 11 1
|
98 |
+
17 46 44 ar
|
99 |
+
18 34 35 2
|
100 |
+
19 34 37 am
|
101 |
+
20 4 37 1
|
102 |
+
21 42 44 ar
|
103 |
+
22 42 41 1
|
104 |
+
23 44 9 1
|
105 |
+
24 37 38 1
|
106 |
+
25 5 38 1
|
107 |
+
26 7 41 1
|
108 |
+
27 41 38 1
|
109 |
+
28 41 6 1
|
110 |
+
29 38 39 1
|
111 |
+
30 39 40 2
|
112 |
+
31 39 54 am
|
113 |
+
32 12 54 1
|
114 |
+
33 54 55 1
|
115 |
+
34 17 59 1
|
116 |
+
35 62 60 ar
|
117 |
+
36 13 55 1
|
118 |
+
37 55 56 1
|
119 |
+
38 55 58 1
|
120 |
+
39 57 56 2
|
121 |
+
40 59 60 1
|
122 |
+
41 59 16 1
|
123 |
+
42 59 58 1
|
124 |
+
43 60 61 ar
|
125 |
+
44 56 64 am
|
126 |
+
45 58 15 1
|
127 |
+
46 58 14 1
|
128 |
+
47 20 65 1
|
129 |
+
48 64 65 1
|
130 |
+
49 64 66 1
|
131 |
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50 22 66 1
|
132 |
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51 65 19 1
|
133 |
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52 65 18 1
|
134 |
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53 66 21 1
|
135 |
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54 66 67 1
|
136 |
+
55 26 68 1
|
137 |
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56 25 68 1
|
138 |
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57 68 67 1
|
139 |
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58 68 69 1
|
140 |
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59 67 23 1
|
141 |
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60 67 24 1
|
142 |
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61 29 70 1
|
143 |
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62 30 71 1
|
144 |
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63 28 70 1
|
145 |
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64 69 70 1
|
146 |
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65 69 71 1
|
147 |
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66 69 27 1
|
148 |
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67 70 73 1
|
149 |
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68 71 31 1
|
150 |
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69 71 72 1
|
151 |
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70 33 72 1
|
152 |
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71 73 72 1
|
153 |
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72 73 63 1
|
154 |
+
73 73 53 1
|
155 |
+
74 72 32 1
|
1a1c/protein.pdb
ADDED
The diff for this file is too large to render.
See raw diff
|
|
1a1e/ligand.mol2
ADDED
@@ -0,0 +1,155 @@
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
@<TRIPOS>MOLECULE
|
2 |
+
1a1e_ligand
|
3 |
+
73 74 0 0 0
|
4 |
+
SMALL
|
5 |
+
GASTEIGER
|
6 |
+
|
7 |
+
@<TRIPOS>ATOM
|
8 |
+
1 C 43.2930 -8.1280 37.5500 C.2 1 UNL1 0.2105
|
9 |
+
2 O 44.0670 -7.1860 37.7880 O.2 1 UNL1 -0.2761
|
10 |
+
3 C 43.5190 -9.0100 36.3320 C.3 1 UNL1 0.0122
|
11 |
+
4 N 42.1690 -8.3110 38.2080 N.am 1 UNL1 -0.3039
|
12 |
+
5 C 41.8750 -7.5040 39.3540 C.3 1 UNL1 0.1033
|
13 |
+
6 C 42.3970 -8.1890 40.5900 C.2 1 UNL1 0.2343
|
14 |
+
7 O 42.8670 -9.3290 40.5910 O.2 1 UNL1 -0.2738
|
15 |
+
8 C 40.3910 -7.2910 39.3740 C.3 1 UNL1 -0.0007
|
16 |
+
9 C 40.0200 -6.4670 38.1650 C.ar 1 UNL1 -0.0449
|
17 |
+
10 C 39.4330 -7.0660 37.0710 C.ar 1 UNL1 -0.0550
|
18 |
+
11 C 40.2030 -5.0890 38.1630 C.ar 1 UNL1 -0.0550
|
19 |
+
12 C 39.0230 -6.2990 35.9910 C.ar 1 UNL1 -0.0191
|
20 |
+
13 C 39.7950 -4.3030 37.0800 C.ar 1 UNL1 -0.0191
|
21 |
+
14 C 39.1970 -4.9130 35.9920 C.ar 1 UNL1 0.1322
|
22 |
+
15 O 38.7140 -4.1030 34.8990 O.3 1 UNL1 -0.4011
|
23 |
+
16 P 39.5630 -3.9590 33.5410 P.3 1 UNL1 0.5886
|
24 |
+
17 O 39.2960 -5.2230 32.8550 O.2 1 UNL1 -0.2114
|
25 |
+
18 O 38.9860 -2.7290 32.9200 O.3 1 UNL1 -0.1039
|
26 |
+
19 O 40.9750 -3.8330 34.0580 O.3 1 UNL1 -0.1039
|
27 |
+
20 N 42.3460 -7.4520 41.6620 N.am 1 UNL1 -0.3024
|
28 |
+
21 C 42.8210 -7.9260 42.9250 C.3 1 UNL1 0.1001
|
29 |
+
22 C 41.6490 -8.4730 43.7280 C.2 1 UNL1 0.2359
|
30 |
+
23 O 40.5250 -7.9950 43.5040 O.2 1 UNL1 -0.2736
|
31 |
+
24 C 43.4630 -6.7590 43.6070 C.3 1 UNL1 -0.0158
|
32 |
+
25 C 44.7130 -6.2540 42.9200 C.3 1 UNL1 0.0513
|
33 |
+
26 C 45.8500 -7.2030 43.1550 C.2 1 UNL1 0.3561
|
34 |
+
27 O 46.3510 -7.2360 44.2790 O.co2 1 UNL1 -0.2464
|
35 |
+
28 O 46.2130 -7.9200 42.2380 O.co2 1 UNL1 -0.2464
|
36 |
+
29 N 41.7710 -9.4590 44.6560 N.am 1 UNL1 -0.2997
|
37 |
+
30 C 43.0100 -10.2080 44.8790 C.3 1 UNL1 0.0147
|
38 |
+
31 C 40.6720 -9.7740 45.5450 C.3 1 UNL1 0.0175
|
39 |
+
32 C 43.5030 -9.7480 46.2370 C.3 1 UNL1 -0.0368
|
40 |
+
33 C 42.3970 -9.9440 47.2660 C.3 1 UNL1 -0.0474
|
41 |
+
34 C 41.0210 -9.3410 46.9320 C.3 1 UNL1 -0.0252
|
42 |
+
35 C 40.9160 -7.8430 47.1120 C.3 1 UNL1 -0.0488
|
43 |
+
36 C 41.2000 -7.5140 48.5540 C.3 1 UNL1 -0.0530
|
44 |
+
37 C 41.5460 -6.0620 48.7310 C.3 1 UNL1 -0.0559
|
45 |
+
38 C 40.3430 -5.2830 48.3020 C.3 1 UNL1 -0.0653
|
46 |
+
39 H 42.7378 -9.7833 36.2893 H 1 UNL1 0.0322
|
47 |
+
40 H 44.5062 -9.4898 36.4047 H 1 UNL1 0.0322
|
48 |
+
41 H 43.4764 -8.3951 35.4210 H 1 UNL1 0.0322
|
49 |
+
42 H 41.5214 -9.0118 37.9089 H 1 UNL1 0.1495
|
50 |
+
43 H 42.3738 -6.5282 39.2592 H 1 UNL1 0.0598
|
51 |
+
44 H 40.1031 -6.7573 40.2917 H 1 UNL1 0.0336
|
52 |
+
45 H 39.8744 -8.2614 39.3368 H 1 UNL1 0.0336
|
53 |
+
46 H 39.2914 -8.1406 37.0549 H 1 UNL1 0.0621
|
54 |
+
47 H 40.6711 -4.6140 39.0176 H 1 UNL1 0.0621
|
55 |
+
48 H 38.5622 -6.7805 35.1361 H 1 UNL1 0.0654
|
56 |
+
49 H 39.9456 -3.2296 37.0933 H 1 UNL1 0.0654
|
57 |
+
50 H 41.9644 -6.5297 41.6007 H 1 UNL1 0.1495
|
58 |
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51 H 43.5632 -8.7244 42.7773 H 1 UNL1 0.0595
|
59 |
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52 H 43.7293 -7.0606 44.6308 H 1 UNL1 0.0293
|
60 |
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53 H 42.7334 -5.9367 43.6450 H 1 UNL1 0.0293
|
61 |
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54 H 44.9755 -5.2649 43.3235 H 1 UNL1 0.0380
|
62 |
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55 H 44.5259 -6.1712 41.8392 H 1 UNL1 0.0380
|
63 |
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56 H 43.7496 -9.9743 44.0990 H 1 UNL1 0.0464
|
64 |
+
57 H 42.8127 -11.2901 44.8848 H 1 UNL1 0.0464
|
65 |
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58 H 40.4890 -10.8586 45.5335 H 1 UNL1 0.0467
|
66 |
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59 H 39.7665 -9.2458 45.2118 H 1 UNL1 0.0467
|
67 |
+
60 H 43.7750 -8.6833 46.1881 H 1 UNL1 0.0280
|
68 |
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61 H 44.3843 -10.3387 46.5276 H 1 UNL1 0.0280
|
69 |
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62 H 42.7373 -9.4929 48.2098 H 1 UNL1 0.0269
|
70 |
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63 H 42.2605 -11.0266 47.4052 H 1 UNL1 0.0269
|
71 |
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64 H 40.2896 -9.7888 47.6209 H 1 UNL1 0.0316
|
72 |
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65 H 39.9023 -7.5076 46.8476 H 1 UNL1 0.0268
|
73 |
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66 H 41.6493 -7.3392 46.4651 H 1 UNL1 0.0268
|
74 |
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67 H 42.0448 -8.1273 48.9007 H 1 UNL1 0.0265
|
75 |
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68 H 40.3083 -7.7446 49.1554 H 1 UNL1 0.0265
|
76 |
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69 H 42.4119 -5.7988 48.1057 H 1 UNL1 0.0263
|
77 |
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70 H 41.7780 -5.8525 49.7856 H 1 UNL1 0.0263
|
78 |
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71 H 40.5443 -4.2072 48.4124 H 1 UNL1 0.0230
|
79 |
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72 H 39.4832 -5.5613 48.9290 H 1 UNL1 0.0230
|
80 |
+
73 H 40.1170 -5.5076 47.2492 H 1 UNL1 0.0230
|
81 |
+
@<TRIPOS>BOND
|
82 |
+
1 17 16 2
|
83 |
+
2 18 16 1
|
84 |
+
3 16 19 1
|
85 |
+
4 16 15 1
|
86 |
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5 15 14 1
|
87 |
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6 48 12 1
|
88 |
+
7 41 3 1
|
89 |
+
8 12 14 ar
|
90 |
+
9 12 10 ar
|
91 |
+
10 14 13 ar
|
92 |
+
11 39 3 1
|
93 |
+
12 3 40 1
|
94 |
+
13 3 1 1
|
95 |
+
14 46 10 1
|
96 |
+
15 10 9 ar
|
97 |
+
16 13 49 1
|
98 |
+
17 13 11 ar
|
99 |
+
18 1 2 2
|
100 |
+
19 1 4 am
|
101 |
+
20 42 4 1
|
102 |
+
21 11 9 ar
|
103 |
+
22 11 47 1
|
104 |
+
23 9 8 1
|
105 |
+
24 4 5 1
|
106 |
+
25 43 5 1
|
107 |
+
26 45 8 1
|
108 |
+
27 5 8 1
|
109 |
+
28 5 6 1
|
110 |
+
29 8 44 1
|
111 |
+
30 6 7 2
|
112 |
+
31 6 20 am
|
113 |
+
32 50 20 1
|
114 |
+
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|
115 |
+
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|
116 |
+
35 28 26 ar
|
117 |
+
36 51 21 1
|
118 |
+
37 25 26 1
|
119 |
+
38 25 54 1
|
120 |
+
39 25 24 1
|
121 |
+
40 21 24 1
|
122 |
+
41 21 22 1
|
123 |
+
42 26 27 ar
|
124 |
+
43 23 22 2
|
125 |
+
44 24 53 1
|
126 |
+
45 24 52 1
|
127 |
+
46 22 29 am
|
128 |
+
47 56 30 1
|
129 |
+
48 29 30 1
|
130 |
+
49 29 31 1
|
131 |
+
50 30 57 1
|
132 |
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|
133 |
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|
134 |
+
53 58 31 1
|
135 |
+
54 31 34 1
|
136 |
+
55 60 32 1
|
137 |
+
56 32 61 1
|
138 |
+
57 32 33 1
|
139 |
+
58 66 35 1
|
140 |
+
59 65 35 1
|
141 |
+
60 34 35 1
|
142 |
+
61 34 33 1
|
143 |
+
62 34 64 1
|
144 |
+
63 35 36 1
|
145 |
+
64 73 38 1
|
146 |
+
65 33 63 1
|
147 |
+
66 33 62 1
|
148 |
+
67 69 37 1
|
149 |
+
68 38 71 1
|
150 |
+
69 38 37 1
|
151 |
+
70 38 72 1
|
152 |
+
71 36 37 1
|
153 |
+
72 36 67 1
|
154 |
+
73 36 68 1
|
155 |
+
74 37 70 1
|
1a1e/protein.pdb
ADDED
The diff for this file is too large to render.
See raw diff
|
|
1a2b-GSP-A-1/ligand.mol2
ADDED
@@ -0,0 +1,74 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
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|
|
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|
|
|
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|
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|
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|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
@<TRIPOS>MOLECULE
|
2 |
+
1a2b_GSP_A_1
|
3 |
+
32 34 0 0 0
|
4 |
+
SMALL
|
5 |
+
GASTEIGER
|
6 |
+
|
7 |
+
@<TRIPOS>ATOM
|
8 |
+
1 P 13.4950 29.7620 28.2830 P.3 1 UNL1 0.2189
|
9 |
+
2 P 11.1620 28.6580 26.8020 P.3 1 UNL1 0.2262
|
10 |
+
3 P 8.4140 29.9140 26.7600 P.3 1 UNL1 0.4340
|
11 |
+
4 C 13.4480 28.5810 30.7250 C.3 1 UNL1 0.1813
|
12 |
+
5 O 14.1500 29.2130 29.6710 O.3 1 UNL1 -0.3112
|
13 |
+
6 C 14.2160 28.6240 32.0160 C.3 1 UNL1 0.1822
|
14 |
+
7 O 15.2880 27.6270 32.0370 O.3 1 UNL1 -0.3133
|
15 |
+
8 C 14.9130 29.9750 32.1750 C.3 1 UNL1 0.2185
|
16 |
+
9 O 14.9600 30.3820 33.5500 O.3 1 UNL1 -0.2174
|
17 |
+
10 C 16.3490 29.7310 31.6550 C.3 1 UNL1 0.2573
|
18 |
+
11 O 17.3160 30.5890 32.2230 O.3 1 UNL1 -0.2130
|
19 |
+
12 C 16.6170 28.2580 32.0380 C.3 1 UNL1 0.3226
|
20 |
+
13 N 20.2690 24.7350 31.3480 N.am 1 UNL1 0.0152
|
21 |
+
14 O 14.4040 29.5200 27.1490 O.2 1 UNL1 -0.5170
|
22 |
+
15 O 11.0350 27.2470 26.4810 O.3 1 UNL1 -0.4369
|
23 |
+
16 S 7.3590 30.3480 28.2900 S.3 1 UNL1 0.0416
|
24 |
+
17 C 19.6730 25.2040 32.5010 C.2 1 UNL1 0.5153
|
25 |
+
18 N 20.0480 24.7040 33.6630 N.pl3 1 UNL1 0.1552
|
26 |
+
19 O 12.9870 31.1530 28.4690 O.3 1 UNL1 -0.4371
|
27 |
+
20 O 11.6020 29.5360 25.6480 O.2 1 UNL1 -0.5168
|
28 |
+
21 O 8.9680 31.1250 26.0820 O.3 1 UNL1 -0.1305
|
29 |
+
22 N 18.7180 26.1520 32.5220 N.pl3 1 UNL1 0.0606
|
30 |
+
23 O 12.2440 28.7330 28.0130 O.3 1 UNL1 -0.2701
|
31 |
+
24 O 9.7490 29.0980 27.4300 O.3 1 UNL1 -0.2405
|
32 |
+
25 O 7.8360 28.8930 25.8210 O.2 1 UNL1 -0.2423
|
33 |
+
26 C 18.3940 26.6100 31.2890 C.2 1 UNL1 0.3517
|
34 |
+
27 C 18.9230 26.2250 30.0890 C.2 1 UNL1 0.2379
|
35 |
+
28 C 19.9620 25.1890 30.0600 C.2 1 UNL1 0.3673
|
36 |
+
29 O 20.5610 24.6970 29.0910 O.2 1 UNL1 -0.2463
|
37 |
+
30 N 18.3290 26.9340 29.0420 N.2 1 UNL1 -0.1913
|
38 |
+
31 C 17.4870 27.6970 29.6450 C.2 1 UNL1 0.2842
|
39 |
+
32 N 17.4600 27.5600 31.0280 N.pl3 1 UNL1 -0.1263
|
40 |
+
@<TRIPOS>BOND
|
41 |
+
1 20 2 2
|
42 |
+
2 25 3 2
|
43 |
+
3 21 3 1
|
44 |
+
4 15 2 1
|
45 |
+
5 3 24 1
|
46 |
+
6 3 16 1
|
47 |
+
7 2 24 1
|
48 |
+
8 2 23 1
|
49 |
+
9 14 1 2
|
50 |
+
10 23 1 1
|
51 |
+
11 1 19 1
|
52 |
+
12 1 5 1
|
53 |
+
13 30 31 2
|
54 |
+
14 30 27 1
|
55 |
+
15 29 28 2
|
56 |
+
16 31 32 1
|
57 |
+
17 5 4 1
|
58 |
+
18 28 27 1
|
59 |
+
19 28 13 1
|
60 |
+
20 27 26 2
|
61 |
+
21 4 6 1
|
62 |
+
22 32 26 1
|
63 |
+
23 32 12 1
|
64 |
+
24 26 22 1
|
65 |
+
25 13 17 2
|
66 |
+
26 10 12 1
|
67 |
+
27 10 8 1
|
68 |
+
28 10 11 1
|
69 |
+
29 6 7 1
|
70 |
+
30 6 8 1
|
71 |
+
31 7 12 1
|
72 |
+
32 8 9 1
|
73 |
+
33 17 22 1
|
74 |
+
34 17 18 1
|
1a2b-GSP-A-1/protein.pdb
ADDED
The diff for this file is too large to render.
See raw diff
|
|
1a2c/ligand.mol2
ADDED
@@ -0,0 +1,202 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
###
|
2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:46 2018
|
3 |
+
###
|
4 |
+
|
5 |
+
@<TRIPOS>MOLECULE
|
6 |
+
1a2c_ligand
|
7 |
+
92 94 1 0 0
|
8 |
+
SMALL
|
9 |
+
GAST_HUCK
|
10 |
+
|
11 |
+
|
12 |
+
@<TRIPOS>ATOM
|
13 |
+
1 O4 16.1150 -18.1270 21.9550 O.2 1 34H -0.3939
|
14 |
+
2 OH3 13.0940 -17.6970 23.8350 O.3 1 34H -0.3695
|
15 |
+
3 OH4 15.4060 -20.9170 28.1120 O.3 1 34H -0.3376
|
16 |
+
4 C22 15.2360 -17.7810 22.7540 C.2 1 34H 0.2090
|
17 |
+
5 C23 13.8180 -18.3070 22.7360 C.3 1 34H 0.1516
|
18 |
+
6 C24 13.7910 -19.8430 22.8730 C.3 1 34H 0.0193
|
19 |
+
7 C25 14.2690 -20.3830 24.1940 C.ar 1 34H -0.0490
|
20 |
+
8 C26 13.3540 -20.7060 25.1210 C.ar 1 34H -0.0685
|
21 |
+
9 C27 13.7420 -20.8120 26.4210 C.ar 1 34H -0.0398
|
22 |
+
10 C28 15.0680 -20.7230 26.7550 C.ar 1 34H 0.0805
|
23 |
+
11 C29 15.9950 -20.5080 25.8180 C.ar 1 34H -0.0398
|
24 |
+
12 C30 15.6020 -20.3590 24.5100 C.ar 1 34H -0.0685
|
25 |
+
13 N 15.4220 -16.8730 23.7010 N.am 1 LEU -0.2634
|
26 |
+
14 CA 16.5660 -16.0380 24.0450 C.3 1 LEU 0.1314
|
27 |
+
15 C 16.4450 -14.9470 23.0150 C.2 1 LEU 0.2067
|
28 |
+
16 O 15.4510 -14.2040 23.1150 O.2 1 LEU -0.3942
|
29 |
+
17 CB 17.7670 -16.9500 24.2180 C.3 1 LEU -0.0101
|
30 |
+
18 CG 17.6580 -17.6860 25.5470 C.3 1 LEU -0.0425
|
31 |
+
19 CD1 18.5880 -17.0490 26.5540 C.3 1 LEU -0.0625
|
32 |
+
20 CD2 16.2430 -17.5850 26.1220 C.3 1 LEU -0.0625
|
33 |
+
21 O2 15.5220 -13.9470 19.7680 O.2 1 PRJ -0.3945
|
34 |
+
22 OH2 20.4090 -17.4610 20.1070 O.3 1 PRJ -0.3917
|
35 |
+
23 N5 17.2620 -14.7610 21.9760 N.am 1 PRJ -0.2464
|
36 |
+
24 C7 16.0070 -13.1080 20.5290 C.2 1 PRJ 0.2022
|
37 |
+
25 C8 17.1510 -13.5110 21.3110 C.3 1 PRJ 0.1342
|
38 |
+
26 C9 18.5360 -13.2750 20.6590 C.3 1 PRJ -0.0073
|
39 |
+
27 C10 19.5390 -14.1750 21.3630 C.3 1 PRJ -0.0132
|
40 |
+
28 C11 20.8410 -14.3950 20.6040 C.3 1 PRJ -0.0456
|
41 |
+
29 C12 20.6070 -15.1310 19.2150 C.3 1 PRJ -0.0265
|
42 |
+
30 C13 19.7300 -16.3680 19.4980 C.3 1 PRJ 0.0574
|
43 |
+
31 C14 18.3280 -16.0470 20.1460 C.3 1 PRJ -0.0031
|
44 |
+
32 C15 18.5180 -15.3340 21.5870 C.3 1 PRJ 0.0532
|
45 |
+
33 OH1 15.7610 -11.0520 17.9370 O.3 1 OAR -0.3927
|
46 |
+
34 N1 15.4610 -11.8910 20.5710 N.am 1 OAR -0.2798
|
47 |
+
35 N2 11.4980 -12.1600 23.6800 N.pl3 1 OAR -0.2723
|
48 |
+
36 N3 10.1570 -12.8340 25.4680 N.pl3 1 OAR -0.2849
|
49 |
+
37 N4 10.3670 -10.5480 25.0080 N.pl3 1 OAR -0.2849
|
50 |
+
38 C1 14.2540 -11.6070 19.9070 C.3 1 OAR 0.0652
|
51 |
+
39 C2 13.2090 -10.8090 20.7390 C.3 1 OAR -0.0246
|
52 |
+
40 C3 13.1740 -11.7830 21.9080 C.3 1 OAR -0.0176
|
53 |
+
41 C4 12.2180 -11.1000 22.9290 C.3 1 OAR 0.0626
|
54 |
+
42 C5 10.6740 -11.8330 24.7200 C.cat 1 OAR 0.2882
|
55 |
+
43 C6 14.5510 -10.6980 18.7130 C.3 1 OAR 0.0671
|
56 |
+
44 H1 13.0939 -16.7531 23.7275 H 1 34H 0.2135
|
57 |
+
45 H2 16.3461 -20.8317 28.2183 H 1 34H 0.2458
|
58 |
+
46 H3 13.3413 -18.0276 21.7848 H 1 34H 0.0858
|
59 |
+
47 H4 14.4295 -20.2652 22.0831 H 1 34H 0.0455
|
60 |
+
48 H5 12.7540 -20.1785 22.7248 H 1 34H 0.0455
|
61 |
+
49 H6 12.3219 -20.8798 24.8386 H 1 34H 0.0530
|
62 |
+
50 H7 12.9994 -20.9674 27.1952 H 1 34H 0.0525
|
63 |
+
51 H8 17.0439 -20.4518 26.0860 H 1 34H 0.0525
|
64 |
+
52 H9 16.3435 -20.2230 23.7311 H 1 34H 0.0530
|
65 |
+
53 H10 14.6269 -16.7344 24.2915 H 1 LEU 0.1883
|
66 |
+
54 H11 16.4134 -15.5643 25.0259 H 1 LEU 0.0800
|
67 |
+
55 H12 18.6884 -16.3493 24.2060 H 1 LEU 0.0315
|
68 |
+
56 H13 17.7945 -17.6801 23.3957 H 1 LEU 0.0315
|
69 |
+
57 H14 17.9256 -18.7427 25.3999 H 1 LEU 0.0298
|
70 |
+
58 H15 18.5090 -17.5808 27.5137 H 1 LEU 0.0232
|
71 |
+
59 H16 18.3088 -15.9944 26.6952 H 1 LEU 0.0232
|
72 |
+
60 H17 19.6229 -17.1083 26.1861 H 1 LEU 0.0232
|
73 |
+
61 H18 15.5285 -18.0384 25.4192 H 1 LEU 0.0232
|
74 |
+
62 H19 15.9845 -16.5270 26.2761 H 1 LEU 0.0232
|
75 |
+
63 H20 16.1992 -18.1171 27.0837 H 1 LEU 0.0232
|
76 |
+
64 H21 19.7977 -18.1751 20.2445 H 1 PRJ 0.2098
|
77 |
+
65 H22 17.1053 -12.7903 22.1408 H 1 PRJ 0.0802
|
78 |
+
66 H23 18.8308 -12.2218 20.7769 H 1 PRJ 0.0316
|
79 |
+
67 H24 18.4939 -13.5265 19.5890 H 1 PRJ 0.0316
|
80 |
+
68 H25 19.8306 -13.7522 22.3357 H 1 PRJ 0.0325
|
81 |
+
69 H26 21.5123 -15.0093 21.2220 H 1 PRJ 0.0269
|
82 |
+
70 H27 21.3096 -13.4183 20.4132 H 1 PRJ 0.0269
|
83 |
+
71 H28 21.5709 -15.4423 18.7860 H 1 PRJ 0.0290
|
84 |
+
72 H29 20.0936 -14.4574 18.5130 H 1 PRJ 0.0290
|
85 |
+
73 H30 19.4774 -16.7420 18.4949 H 1 PRJ 0.0594
|
86 |
+
74 H31 17.7670 -16.9840 20.2772 H 1 PRJ 0.0313
|
87 |
+
75 H32 17.7674 -15.3741 19.4805 H 1 PRJ 0.0313
|
88 |
+
76 H33 18.8775 -16.0463 22.3442 H 1 PRJ 0.0564
|
89 |
+
77 H34 16.5223 -11.0123 18.5039 H 1 OAR 0.2095
|
90 |
+
78 H35 15.9194 -11.1661 21.0851 H 1 OAR 0.1855
|
91 |
+
79 H36 11.6205 -13.1478 23.4153 H 1 OAR 0.2642
|
92 |
+
80 H37 9.5329 -12.6170 26.2581 H 1 OAR 0.2615
|
93 |
+
81 H38 10.3873 -13.8134 25.2476 H 1 OAR 0.2615
|
94 |
+
82 H39 10.7601 -9.7846 24.4391 H 1 OAR 0.2615
|
95 |
+
83 H40 9.7401 -10.3325 25.7963 H 1 OAR 0.2615
|
96 |
+
84 H41 13.8079 -12.5555 19.5733 H 1 OAR 0.0579
|
97 |
+
85 H42 12.2380 -10.7184 20.2302 H 1 OAR 0.0289
|
98 |
+
86 H43 13.5666 -9.8095 21.0272 H 1 OAR 0.0289
|
99 |
+
87 H44 14.1776 -11.9154 22.3384 H 1 OAR 0.0300
|
100 |
+
88 H45 12.7783 -12.7598 21.5930 H 1 OAR 0.0300
|
101 |
+
89 H46 11.4944 -10.4671 22.3943 H 1 OAR 0.0689
|
102 |
+
90 H47 12.8009 -10.4812 23.6270 H 1 OAR 0.0689
|
103 |
+
91 H48 13.6873 -10.7364 18.0330 H 1 OAR 0.0580
|
104 |
+
92 H49 14.6761 -9.6720 19.0893 H 1 OAR 0.0580
|
105 |
+
@<TRIPOS>BOND
|
106 |
+
1 4 1 2
|
107 |
+
2 4 5 1
|
108 |
+
3 5 2 1
|
109 |
+
4 5 6 1
|
110 |
+
5 6 7 1
|
111 |
+
6 7 12 ar
|
112 |
+
7 7 8 ar
|
113 |
+
8 8 9 ar
|
114 |
+
9 9 10 ar
|
115 |
+
10 10 3 1
|
116 |
+
11 11 10 ar
|
117 |
+
12 12 11 ar
|
118 |
+
13 15 14 1
|
119 |
+
14 14 17 1
|
120 |
+
15 14 13 1
|
121 |
+
16 17 18 1
|
122 |
+
17 18 20 1
|
123 |
+
18 18 19 1
|
124 |
+
19 15 16 2
|
125 |
+
20 24 21 2
|
126 |
+
21 25 24 1
|
127 |
+
22 23 25 1
|
128 |
+
23 25 26 1
|
129 |
+
24 27 26 1
|
130 |
+
25 32 27 1
|
131 |
+
26 27 28 1
|
132 |
+
27 28 29 1
|
133 |
+
28 30 29 1
|
134 |
+
29 30 22 1
|
135 |
+
30 31 30 1
|
136 |
+
31 32 31 1
|
137 |
+
32 23 32 1
|
138 |
+
33 43 33 1
|
139 |
+
34 38 43 1
|
140 |
+
35 38 39 1
|
141 |
+
36 34 38 1
|
142 |
+
37 39 40 1
|
143 |
+
38 40 41 1
|
144 |
+
39 41 35 1
|
145 |
+
40 35 42 ar
|
146 |
+
41 42 36 ar
|
147 |
+
42 42 37 ar
|
148 |
+
43 13 4 am
|
149 |
+
44 24 34 am
|
150 |
+
45 23 15 am
|
151 |
+
46 2 44 1
|
152 |
+
47 3 45 1
|
153 |
+
48 5 46 1
|
154 |
+
49 6 47 1
|
155 |
+
50 6 48 1
|
156 |
+
51 8 49 1
|
157 |
+
52 9 50 1
|
158 |
+
53 11 51 1
|
159 |
+
54 12 52 1
|
160 |
+
55 13 53 1
|
161 |
+
56 14 54 1
|
162 |
+
57 17 55 1
|
163 |
+
58 17 56 1
|
164 |
+
59 18 57 1
|
165 |
+
60 19 58 1
|
166 |
+
61 19 59 1
|
167 |
+
62 19 60 1
|
168 |
+
63 20 61 1
|
169 |
+
64 20 62 1
|
170 |
+
65 20 63 1
|
171 |
+
66 22 64 1
|
172 |
+
67 25 65 1
|
173 |
+
68 26 66 1
|
174 |
+
69 26 67 1
|
175 |
+
70 27 68 1
|
176 |
+
71 28 69 1
|
177 |
+
72 28 70 1
|
178 |
+
73 29 71 1
|
179 |
+
74 29 72 1
|
180 |
+
75 30 73 1
|
181 |
+
76 31 74 1
|
182 |
+
77 31 75 1
|
183 |
+
78 32 76 1
|
184 |
+
79 33 77 1
|
185 |
+
80 34 78 1
|
186 |
+
81 35 79 1
|
187 |
+
82 36 80 1
|
188 |
+
83 36 81 1
|
189 |
+
84 37 82 1
|
190 |
+
85 37 83 1
|
191 |
+
86 38 84 1
|
192 |
+
87 39 85 1
|
193 |
+
88 39 86 1
|
194 |
+
89 40 87 1
|
195 |
+
90 40 88 1
|
196 |
+
91 41 89 1
|
197 |
+
92 41 90 1
|
198 |
+
93 43 91 1
|
199 |
+
94 43 92 1
|
200 |
+
@<TRIPOS>SUBSTRUCTURE
|
201 |
+
1 34H 1
|
202 |
+
|
1a2c/protein.pdb
ADDED
The diff for this file is too large to render.
See raw diff
|
|
1a2t-THP-A-1/ligand.mol2
ADDED
@@ -0,0 +1,61 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
@<TRIPOS>MOLECULE
|
2 |
+
1a2t_THP_A_1
|
3 |
+
26 27 0 0 0
|
4 |
+
SMALL
|
5 |
+
GASTEIGER
|
6 |
+
|
7 |
+
@<TRIPOS>ATOM
|
8 |
+
1 P 5.0150 11.7680 26.1130 P.3 1 UNL1 0.5326
|
9 |
+
2 P 6.3310 13.9750 20.3380 P.3 1 UNL1 0.5327
|
10 |
+
3 O 5.1290 11.5930 27.5610 O.3 1 UNL1 -0.1145
|
11 |
+
4 O 6.2860 11.6720 25.4090 O.2 1 UNL1 -0.2224
|
12 |
+
5 O 3.9070 11.0760 25.4710 O.3 1 UNL1 -0.1145
|
13 |
+
6 O 5.3900 14.0120 19.1520 O.2 1 UNL1 -0.2224
|
14 |
+
7 O 7.5780 14.7520 20.0700 O.3 1 UNL1 -0.1145
|
15 |
+
8 O 6.5230 12.6420 20.9150 O.3 1 UNL1 -0.1145
|
16 |
+
9 C 4.5760 14.1690 22.3780 C.3 1 UNL1 0.1857
|
17 |
+
10 O 5.5810 14.7250 21.5180 O.3 1 UNL1 -0.2675
|
18 |
+
11 C 5.0710 14.2610 23.8170 C.3 1 UNL1 0.1748
|
19 |
+
12 O 5.3360 15.6190 24.2010 O.3 1 UNL1 -0.3345
|
20 |
+
13 C 3.9920 13.8470 24.7520 C.3 1 UNL1 0.1600
|
21 |
+
14 O 4.5940 13.3270 25.9700 O.3 1 UNL1 -0.2700
|
22 |
+
15 C 3.2340 15.1330 24.9630 C.3 1 UNL1 0.0840
|
23 |
+
16 C 4.3240 16.1230 25.0920 C.3 1 UNL1 0.2017
|
24 |
+
17 N 3.8710 17.4690 24.7020 N.am 1 UNL1 -0.2189
|
25 |
+
18 C 3.5540 18.3270 25.7080 C.2 1 UNL1 0.3154
|
26 |
+
19 O 3.8460 18.1860 26.8730 O.2 1 UNL1 -0.2518
|
27 |
+
20 N 2.9340 19.4420 25.3690 N.am 1 UNL1 -0.2359
|
28 |
+
21 C 2.7170 19.8770 24.0810 C.2 1 UNL1 0.2499
|
29 |
+
22 O 2.1260 20.9440 23.8940 O.2 1 UNL1 -0.2700
|
30 |
+
23 C 3.2110 19.0110 23.0370 C.2 1 UNL1 0.0469
|
31 |
+
24 C 2.9730 19.4360 21.5660 C.3 1 UNL1 0.0372
|
32 |
+
25 C 3.7860 17.8500 23.3850 C.2 1 UNL1 0.0714
|
33 |
+
26 H 2.5820 20.0100 26.1250 H 1 UNL1 0.1594
|
34 |
+
@<TRIPOS>BOND
|
35 |
+
1 6 2 2
|
36 |
+
2 7 2 1
|
37 |
+
3 2 8 1
|
38 |
+
4 2 10 1
|
39 |
+
5 10 9 1
|
40 |
+
6 24 23 1
|
41 |
+
7 9 11 1
|
42 |
+
8 23 25 2
|
43 |
+
9 23 21 1
|
44 |
+
10 25 17 1
|
45 |
+
11 11 12 1
|
46 |
+
12 11 13 1
|
47 |
+
13 22 21 2
|
48 |
+
14 21 20 am
|
49 |
+
15 12 16 1
|
50 |
+
16 17 16 1
|
51 |
+
17 17 18 am
|
52 |
+
18 13 15 1
|
53 |
+
19 13 14 1
|
54 |
+
20 15 16 1
|
55 |
+
21 20 18 am
|
56 |
+
22 20 26 1
|
57 |
+
23 4 1 2
|
58 |
+
24 5 1 1
|
59 |
+
25 18 19 2
|
60 |
+
26 14 1 1
|
61 |
+
27 1 3 1
|
1a2t-THP-A-1/protein.pdb
ADDED
The diff for this file is too large to render.
See raw diff
|
|
1a2u-THP-A-1/ligand.mol2
ADDED
@@ -0,0 +1,63 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
# created with PyMOL 2.4.1
|
2 |
+
@<TRIPOS>MOLECULE
|
3 |
+
1a2u_THP_A_1
|
4 |
+
26 27 1
|
5 |
+
SMALL
|
6 |
+
USER_CHARGES
|
7 |
+
@<TRIPOS>ATOM
|
8 |
+
1 P1 4.914 11.873 26.179 P.3 1 THP151 0.000
|
9 |
+
2 P2 6.405 14.167 20.348 P.3 1 THP151 0.000
|
10 |
+
3 O1P 4.778 11.618 27.616 O.co2 1 THP151 0.000
|
11 |
+
4 O2P 6.256 11.891 25.604 O.co2 1 THP151 0.000
|
12 |
+
5 O3P 3.910 11.148 25.379 O.co2 1 THP151 0.000
|
13 |
+
6 O4P 5.389 14.231 19.258 O.co2 1 THP151 0.000
|
14 |
+
7 O5P 7.659 14.907 19.984 O.co2 1 THP151 0.000
|
15 |
+
8 O6P 6.587 12.842 20.892 O.co2 1 THP151 0.000
|
16 |
+
9 C5' 4.666 14.432 22.434 C.3 1 THP151 0.000
|
17 |
+
10 O5' 5.753 14.894 21.615 O.3 1 THP151 0.000
|
18 |
+
11 C4' 5.101 14.425 23.899 C.3 1 THP151 0.000
|
19 |
+
12 O4' 5.446 15.747 24.309 O.3 1 THP151 0.000
|
20 |
+
13 C3' 3.986 14.058 24.851 C.3 1 THP151 0.000
|
21 |
+
14 O3' 4.533 13.479 26.070 O.3 1 THP151 0.000
|
22 |
+
15 C2' 3.241 15.307 25.138 C.3 1 THP151 0.000
|
23 |
+
16 C1' 4.359 16.295 25.117 C.3 1 THP151 0.000
|
24 |
+
17 N1 3.928 17.654 24.691 N.2 1 THP151 0.000
|
25 |
+
18 C2 3.543 18.513 25.704 C.2 1 THP151 0.000
|
26 |
+
19 O2 3.838 18.373 26.886 O.2 1 THP151 0.000
|
27 |
+
20 N3 2.852 19.620 25.321 N.2 1 THP151 0.000
|
28 |
+
21 C4 2.678 20.053 24.013 C.2 1 THP151 0.000
|
29 |
+
22 O4 2.129 21.137 23.837 O.2 1 THP151 0.000
|
30 |
+
23 C5 3.226 19.170 22.985 C.2 1 THP151 0.000
|
31 |
+
24 C5M 3.113 19.584 21.504 C.3 1 THP151 0.000
|
32 |
+
25 C6 3.839 18.022 23.352 C.2 1 THP151 0.000
|
33 |
+
26 H3 2.488 20.222 26.050 H 1 THP151 0.000
|
34 |
+
@<TRIPOS>BOND
|
35 |
+
1 1 3 1
|
36 |
+
2 1 4 1
|
37 |
+
3 1 5 2
|
38 |
+
4 1 14 1
|
39 |
+
5 2 6 1
|
40 |
+
6 2 7 1
|
41 |
+
7 2 8 2
|
42 |
+
8 2 10 1
|
43 |
+
9 9 11 1
|
44 |
+
10 9 10 1
|
45 |
+
11 11 12 1
|
46 |
+
12 11 13 1
|
47 |
+
13 12 16 1
|
48 |
+
14 13 14 1
|
49 |
+
15 13 15 1
|
50 |
+
16 15 16 1
|
51 |
+
17 16 17 1
|
52 |
+
18 17 18 ar
|
53 |
+
19 17 25 ar
|
54 |
+
20 18 19 2
|
55 |
+
21 18 20 ar
|
56 |
+
22 20 21 ar
|
57 |
+
23 20 26 1
|
58 |
+
24 21 22 2
|
59 |
+
25 21 23 ar
|
60 |
+
26 23 24 1
|
61 |
+
27 23 25 ar
|
62 |
+
@<TRIPOS>SUBSTRUCTURE
|
63 |
+
1 THP151 1 GROUP 1 A THP
|
1a2u-THP-A-1/protein.pdb
ADDED
The diff for this file is too large to render.
See raw diff
|
|
1a3b-T29-H-1/ligand.mol2
ADDED
@@ -0,0 +1,79 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
# created with PyMOL 2.4.1
|
2 |
+
@<TRIPOS>MOLECULE
|
3 |
+
1a3b_T29_H_1
|
4 |
+
34 35 1
|
5 |
+
SMALL
|
6 |
+
USER_CHARGES
|
7 |
+
@<TRIPOS>ATOM
|
8 |
+
1 C1 17.654 -11.132 11.665 C.3 1 T291 0.000
|
9 |
+
2 N1A 18.429 -12.160 11.425 N.3 1 T291 0.000
|
10 |
+
3 N1B 17.981 -9.949 10.948 N.3 1 T291 0.000
|
11 |
+
4 O1A 14.630 -9.966 18.356 O.3 1 T291 0.000
|
12 |
+
5 O1B 12.414 -10.338 18.254 O.3 1 T291 0.000
|
13 |
+
6 S2 16.325 -10.815 12.825 S.3 1 T291 0.000
|
14 |
+
7 C3 16.301 -12.333 13.687 C.3 1 T291 0.000
|
15 |
+
8 C4 15.041 -12.309 14.557 C.3 1 T291 0.000
|
16 |
+
9 C5 14.867 -11.046 15.369 C.3 1 T291 0.000
|
17 |
+
10 C6 13.663 -11.318 16.340 C.3 1 T291 0.000
|
18 |
+
11 N7 12.369 -11.237 15.555 N.3 1 T291 0.000
|
19 |
+
12 C8 11.754 -12.533 15.352 C.3 1 T291 0.000
|
20 |
+
13 O8 11.974 -13.597 15.952 O.3 1 T291 0.000
|
21 |
+
14 C9 10.411 -12.445 14.653 C.3 1 T291 0.000
|
22 |
+
15 C9A 9.207 -12.277 15.676 C.3 1 T291 0.000
|
23 |
+
16 C9B 8.219 -13.499 15.383 C.3 1 T291 0.000
|
24 |
+
17 C9C 8.962 -14.549 14.519 C.3 1 T291 0.000
|
25 |
+
18 N10 10.051 -13.696 13.964 N.pl3 1 T291 0.000
|
26 |
+
19 C11 11.039 -14.185 13.072 C.2 1 T291 0.000
|
27 |
+
20 O11 12.081 -13.534 12.783 O.2 1 T291 0.000
|
28 |
+
21 C12 10.837 -15.550 12.458 C.3 1 T291 0.000
|
29 |
+
22 C13 10.529 -15.489 10.880 C.3 1 T291 0.000
|
30 |
+
23 N14 12.072 -16.239 12.569 N.3 1 T291 0.000
|
31 |
+
24 C15 12.011 -17.637 13.087 C.3 1 T291 0.000
|
32 |
+
25 O15 10.948 -18.201 12.843 O.3 1 T291 0.000
|
33 |
+
26 C16 12.588 -17.900 14.497 C.3 1 T291 0.000
|
34 |
+
27 C17 14.120 -17.883 14.357 C.3 1 T291 0.000
|
35 |
+
28 C21 9.043 -15.041 10.757 C.2 1 T291 0.000
|
36 |
+
29 C22 8.757 -13.818 10.112 C.2 1 T291 0.000
|
37 |
+
30 C23 7.446 -13.287 10.085 C.2 1 T291 0.000
|
38 |
+
31 C24 6.382 -14.026 10.700 C.2 1 T291 0.000
|
39 |
+
32 C25 6.667 -15.289 11.310 C.2 1 T291 0.000
|
40 |
+
33 C26 7.972 -15.772 11.340 C.2 1 T291 0.000
|
41 |
+
34 B 13.555 -10.261 17.448 B 1 T291 0.000
|
42 |
+
@<TRIPOS>BOND
|
43 |
+
1 1 6 1
|
44 |
+
2 1 2 1
|
45 |
+
3 1 3 1
|
46 |
+
4 6 7 1
|
47 |
+
5 7 8 1
|
48 |
+
6 8 9 1
|
49 |
+
7 9 10 1
|
50 |
+
8 10 11 1
|
51 |
+
9 10 34 1
|
52 |
+
10 11 12 1
|
53 |
+
11 12 13 1
|
54 |
+
12 12 14 1
|
55 |
+
13 14 15 1
|
56 |
+
14 14 18 1
|
57 |
+
15 15 16 1
|
58 |
+
16 16 17 1
|
59 |
+
17 17 18 1
|
60 |
+
18 18 19 1
|
61 |
+
19 19 20 2
|
62 |
+
20 19 21 1
|
63 |
+
21 21 22 1
|
64 |
+
22 21 23 1
|
65 |
+
23 22 28 1
|
66 |
+
24 23 24 1
|
67 |
+
25 24 25 1
|
68 |
+
26 24 26 1
|
69 |
+
27 26 27 1
|
70 |
+
28 28 29 ar
|
71 |
+
29 28 33 ar
|
72 |
+
30 29 30 ar
|
73 |
+
31 30 31 ar
|
74 |
+
32 31 32 ar
|
75 |
+
33 32 33 ar
|
76 |
+
34 4 34 1
|
77 |
+
35 5 34 1
|
78 |
+
@<TRIPOS>SUBSTRUCTURE
|
79 |
+
1 T291 1 GROUP 1 H T29
|
1a3b-T29-H-1/protein.pdb
ADDED
The diff for this file is too large to render.
See raw diff
|
|
1a3e-T16-H-1/ligand.mol2
ADDED
@@ -0,0 +1,81 @@
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
# created with PyMOL 2.4.1
|
2 |
+
@<TRIPOS>MOLECULE
|
3 |
+
1a3e_T16_H_1
|
4 |
+
35 36 1
|
5 |
+
SMALL
|
6 |
+
USER_CHARGES
|
7 |
+
@<TRIPOS>ATOM
|
8 |
+
1 C1 11.881 -10.870 21.966 C.3 1 T161 0.000
|
9 |
+
2 O1A 16.272 -10.358 17.579 O.3 1 T161 0.000
|
10 |
+
3 O1B 14.026 -10.026 17.487 O.3 1 T161 0.000
|
11 |
+
4 C2 13.208 -11.504 21.517 C.3 1 T161 0.000
|
12 |
+
5 C3 13.707 -10.651 20.348 C.3 1 T161 0.000
|
13 |
+
6 C4 14.926 -11.104 19.550 C.3 1 T161 0.000
|
14 |
+
7 N5 16.166 -11.101 20.371 N.pl3 1 T161 0.000
|
15 |
+
8 C6 16.858 -12.411 20.497 C.2 1 T161 0.000
|
16 |
+
9 O6 16.492 -13.380 19.853 O.2 1 T161 0.000
|
17 |
+
10 C7 18.184 -12.451 21.219 C.3 1 T161 0.000
|
18 |
+
11 C7A 19.407 -12.383 20.231 C.3 1 T161 0.000
|
19 |
+
12 C7B 20.209 -13.712 20.443 C.3 1 T161 0.000
|
20 |
+
13 C7C 19.383 -14.735 21.259 C.3 1 T161 0.000
|
21 |
+
14 N8 18.299 -13.833 21.793 N.pl3 1 T161 0.000
|
22 |
+
15 C9 17.437 -14.152 22.910 C.2 1 T161 0.000
|
23 |
+
16 O9 16.398 -13.433 23.019 O.2 1 T161 0.000
|
24 |
+
17 C10 17.224 -15.319 23.881 C.3 1 T161 0.000
|
25 |
+
18 C11 18.224 -15.780 24.882 C.3 1 T161 0.000
|
26 |
+
19 N12 16.548 -16.276 23.081 N.pl3 1 T161 0.000
|
27 |
+
20 C13 16.154 -17.599 22.710 C.2 1 T161 0.000
|
28 |
+
21 O13 17.082 -18.409 22.633 O.2 1 T161 0.000
|
29 |
+
22 C14 14.759 -17.932 22.169 C.3 1 T161 0.000
|
30 |
+
23 C15 14.668 -18.644 20.833 C.3 1 T161 0.000
|
31 |
+
24 C16 14.874 -17.830 19.563 C.3 1 T161 0.000
|
32 |
+
25 C17 13.667 -17.873 18.607 C.3 1 T161 0.000
|
33 |
+
26 O17 13.149 -16.768 18.334 O.3 1 T161 0.000
|
34 |
+
27 C21 19.576 -15.117 24.944 C.2 1 T161 0.000
|
35 |
+
28 C22 20.673 -15.828 24.391 C.2 1 T161 0.000
|
36 |
+
29 C23 21.975 -15.307 24.529 C.2 1 T161 0.000
|
37 |
+
30 C24 22.189 -14.112 25.210 C.2 1 T161 0.000
|
38 |
+
31 C25 21.087 -13.407 25.780 C.2 1 T161 0.000
|
39 |
+
32 C26 19.788 -13.926 25.647 C.2 1 T161 0.000
|
40 |
+
33 B 15.133 -10.165 18.302 B 1 T161 0.000
|
41 |
+
34 BR1 12.385 -9.870 23.381 Br 1 T161 0.000
|
42 |
+
35 BR2 11.412 -12.142 23.000 Br 1 T161 0.000
|
43 |
+
@<TRIPOS>BOND
|
44 |
+
1 1 4 1
|
45 |
+
2 4 5 1
|
46 |
+
3 5 6 1
|
47 |
+
4 6 7 1
|
48 |
+
5 6 33 1
|
49 |
+
6 7 8 1
|
50 |
+
7 8 10 1
|
51 |
+
8 8 9 2
|
52 |
+
9 10 11 1
|
53 |
+
10 10 14 1
|
54 |
+
11 11 12 1
|
55 |
+
12 12 13 1
|
56 |
+
13 13 14 1
|
57 |
+
14 14 15 1
|
58 |
+
15 15 17 1
|
59 |
+
16 15 16 2
|
60 |
+
17 17 18 1
|
61 |
+
18 17 19 1
|
62 |
+
19 18 27 1
|
63 |
+
20 19 20 1
|
64 |
+
21 20 22 1
|
65 |
+
22 20 21 2
|
66 |
+
23 22 23 1
|
67 |
+
24 23 24 1
|
68 |
+
25 24 25 1
|
69 |
+
26 25 26 1
|
70 |
+
27 27 28 ar
|
71 |
+
28 27 32 ar
|
72 |
+
29 28 29 ar
|
73 |
+
30 29 30 ar
|
74 |
+
31 30 31 ar
|
75 |
+
32 31 32 ar
|
76 |
+
33 2 33 1
|
77 |
+
34 3 33 1
|
78 |
+
35 1 34 1
|
79 |
+
36 1 35 1
|
80 |
+
@<TRIPOS>SUBSTRUCTURE
|
81 |
+
1 T161 1 GROUP 1 H T16
|
1a3e-T16-H-1/protein.pdb
ADDED
The diff for this file is too large to render.
See raw diff
|
|
1a3t-THP-A-1/ligand.mol2
ADDED
@@ -0,0 +1,61 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
@<TRIPOS>MOLECULE
|
2 |
+
1a3t_THP_A_1
|
3 |
+
26 27 0 0 0
|
4 |
+
SMALL
|
5 |
+
GASTEIGER
|
6 |
+
|
7 |
+
@<TRIPOS>ATOM
|
8 |
+
1 P 4.8220 11.8090 26.1180 P.3 1 UNL1 0.5326
|
9 |
+
2 P 6.3390 14.1260 20.4230 P.3 1 UNL1 0.5327
|
10 |
+
3 O 4.5240 11.6570 27.5410 O.3 1 UNL1 -0.1145
|
11 |
+
4 O 6.2040 11.5790 25.7290 O.3 1 UNL1 -0.1145
|
12 |
+
5 O 3.8130 11.1570 25.2340 O.2 1 UNL1 -0.2224
|
13 |
+
6 O 5.4290 14.0850 19.2370 O.2 1 UNL1 -0.2224
|
14 |
+
7 O 7.5880 14.8690 20.1150 O.3 1 UNL1 -0.1145
|
15 |
+
8 O 6.4780 12.8350 21.0810 O.3 1 UNL1 -0.1145
|
16 |
+
9 C 4.5550 14.4790 22.3570 C.3 1 UNL1 0.1857
|
17 |
+
10 O 5.6070 14.9720 21.5320 O.3 1 UNL1 -0.2675
|
18 |
+
11 C 5.0190 14.4500 23.8150 C.3 1 UNL1 0.1748
|
19 |
+
12 O 5.3410 15.7630 24.3160 O.3 1 UNL1 -0.3345
|
20 |
+
13 C 3.9480 13.9740 24.7620 C.3 1 UNL1 0.1600
|
21 |
+
14 O 4.6540 13.4190 25.8940 O.3 1 UNL1 -0.2700
|
22 |
+
15 C 3.1680 15.1790 25.1520 C.3 1 UNL1 0.0840
|
23 |
+
16 C 4.2610 16.2160 25.1450 C.3 1 UNL1 0.2017
|
24 |
+
17 N 3.7970 17.5470 24.7190 N.am 1 UNL1 -0.2189
|
25 |
+
18 C 3.3750 18.3170 25.7420 C.2 1 UNL1 0.3154
|
26 |
+
19 O 3.7540 18.0970 26.8910 O.2 1 UNL1 -0.2518
|
27 |
+
20 N 2.6500 19.4260 25.4100 N.am 1 UNL1 -0.2359
|
28 |
+
21 C 2.5410 19.9530 24.1290 C.2 1 UNL1 0.2499
|
29 |
+
22 O 1.9400 21.0200 23.9580 O.2 1 UNL1 -0.2700
|
30 |
+
23 C 3.1450 19.1390 23.0910 C.2 1 UNL1 0.0469
|
31 |
+
24 C 2.9940 19.5860 21.6130 C.3 1 UNL1 0.0372
|
32 |
+
25 C 3.7900 18.0000 23.4240 C.2 1 UNL1 0.0714
|
33 |
+
26 H 2.1240 19.8760 26.1500 H 1 UNL1 0.1594
|
34 |
+
@<TRIPOS>BOND
|
35 |
+
1 6 2 2
|
36 |
+
2 7 2 1
|
37 |
+
3 2 8 1
|
38 |
+
4 2 10 1
|
39 |
+
5 10 9 1
|
40 |
+
6 24 23 1
|
41 |
+
7 9 11 1
|
42 |
+
8 23 25 2
|
43 |
+
9 23 21 1
|
44 |
+
10 25 17 1
|
45 |
+
11 11 12 1
|
46 |
+
12 11 13 1
|
47 |
+
13 22 21 2
|
48 |
+
14 21 20 am
|
49 |
+
15 12 16 1
|
50 |
+
16 17 16 1
|
51 |
+
17 17 18 am
|
52 |
+
18 13 15 1
|
53 |
+
19 13 14 1
|
54 |
+
20 16 15 1
|
55 |
+
21 5 1 2
|
56 |
+
22 20 18 am
|
57 |
+
23 20 26 1
|
58 |
+
24 4 1 1
|
59 |
+
25 18 19 2
|
60 |
+
26 14 1 1
|
61 |
+
27 1 3 1
|
1a3t-THP-A-1/protein.pdb
ADDED
The diff for this file is too large to render.
See raw diff
|
|
1a3u-THP-A-1/ligand.mol2
ADDED
@@ -0,0 +1,61 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
@<TRIPOS>MOLECULE
|
2 |
+
1a3u_THP_A_1
|
3 |
+
26 27 0 0 0
|
4 |
+
SMALL
|
5 |
+
GASTEIGER
|
6 |
+
|
7 |
+
@<TRIPOS>ATOM
|
8 |
+
1 P 5.1050 11.8360 25.9300 P.3 1 UNL1 0.5326
|
9 |
+
2 P 6.4290 14.1910 20.3670 P.3 1 UNL1 0.5327
|
10 |
+
3 O 5.1300 11.5720 27.3620 O.3 1 UNL1 -0.1145
|
11 |
+
4 O 6.4170 11.9140 25.2990 O.3 1 UNL1 -0.1145
|
12 |
+
5 O 4.0910 11.0840 25.1410 O.2 1 UNL1 -0.2224
|
13 |
+
6 O 5.3010 14.2350 19.4190 O.2 1 UNL1 -0.2224
|
14 |
+
7 O 7.5730 14.9980 19.8710 O.3 1 UNL1 -0.1145
|
15 |
+
8 O 6.7750 12.8190 20.7790 O.3 1 UNL1 -0.1145
|
16 |
+
9 C 4.8100 14.4640 22.4750 C.3 1 UNL1 0.1857
|
17 |
+
10 O 5.9130 14.9270 21.6870 O.3 1 UNL1 -0.2675
|
18 |
+
11 C 5.2040 14.3990 23.9350 C.3 1 UNL1 0.1748
|
19 |
+
12 O 5.5370 15.6920 24.4200 O.3 1 UNL1 -0.3345
|
20 |
+
13 C 4.0390 13.9840 24.8060 C.3 1 UNL1 0.1600
|
21 |
+
14 O 4.5390 13.3630 25.9760 O.3 1 UNL1 -0.2700
|
22 |
+
15 C 3.3480 15.2240 25.2460 C.3 1 UNL1 0.0840
|
23 |
+
16 C 4.4390 16.2240 25.2040 C.3 1 UNL1 0.2017
|
24 |
+
17 N 3.9260 17.5650 24.7330 N.am 1 UNL1 -0.2189
|
25 |
+
18 C 3.6220 18.4280 25.7210 C.2 1 UNL1 0.3154
|
26 |
+
19 O 3.8470 18.1880 26.9110 O.2 1 UNL1 -0.2518
|
27 |
+
20 N 3.0750 19.6070 25.3480 N.am 1 UNL1 -0.2359
|
28 |
+
21 C 2.8240 20.0260 24.0980 C.2 1 UNL1 0.2499
|
29 |
+
22 O 2.2130 21.0760 23.9860 O.2 1 UNL1 -0.2700
|
30 |
+
23 C 3.3060 19.1480 23.0600 C.2 1 UNL1 0.0469
|
31 |
+
24 C 3.1820 19.5600 21.5870 C.3 1 UNL1 0.0372
|
32 |
+
25 C 3.8600 17.9730 23.4060 C.2 1 UNL1 0.0714
|
33 |
+
26 H 2.8380 20.2410 26.0930 H 1 UNL1 0.1594
|
34 |
+
@<TRIPOS>BOND
|
35 |
+
1 6 2 2
|
36 |
+
2 7 2 1
|
37 |
+
3 2 8 1
|
38 |
+
4 2 10 1
|
39 |
+
5 24 23 1
|
40 |
+
6 10 9 1
|
41 |
+
7 9 11 1
|
42 |
+
8 23 25 2
|
43 |
+
9 23 21 1
|
44 |
+
10 25 17 1
|
45 |
+
11 11 12 1
|
46 |
+
12 11 13 1
|
47 |
+
13 22 21 2
|
48 |
+
14 21 20 am
|
49 |
+
15 12 16 1
|
50 |
+
16 17 16 1
|
51 |
+
17 17 18 am
|
52 |
+
18 13 15 1
|
53 |
+
19 13 14 1
|
54 |
+
20 5 1 2
|
55 |
+
21 16 15 1
|
56 |
+
22 4 1 1
|
57 |
+
23 20 18 am
|
58 |
+
24 20 26 1
|
59 |
+
25 18 19 2
|
60 |
+
26 1 14 1
|
61 |
+
27 1 3 1
|
1a3u-THP-A-1/protein.pdb
ADDED
The diff for this file is too large to render.
See raw diff
|
|
1a4g-ZMR-A-1/ligand.mol2
ADDED
@@ -0,0 +1,54 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
@<TRIPOS>MOLECULE
|
2 |
+
1a4g_ZMR_A_1
|
3 |
+
23 23 0 0 0
|
4 |
+
SMALL
|
5 |
+
GASTEIGER
|
6 |
+
|
7 |
+
@<TRIPOS>ATOM
|
8 |
+
1 N -0.1890 55.1810 -8.6950 N.pl3 1 UNL1 -0.0835
|
9 |
+
2 C 0.0430 54.0300 -9.3200 C.cat 1 UNL1 0.5348
|
10 |
+
3 N -0.8960 53.0810 -9.4020 N.pl3 1 UNL1 0.1354
|
11 |
+
4 N 1.2160 53.8670 -9.9260 N.pl3 1 UNL1 0.1354
|
12 |
+
5 C -2.2500 58.2420 -5.5910 C.2 1 UNL1 0.4208
|
13 |
+
6 O -3.1720 59.1980 -5.4520 O.co2 1 UNL1 -0.2371
|
14 |
+
7 O -1.3720 58.0410 -4.8130 O.co2 1 UNL1 -0.2371
|
15 |
+
8 C -2.3300 57.4010 -6.7980 C.2 1 UNL1 0.2172
|
16 |
+
9 C -1.4680 56.3850 -6.9670 C.2 1 UNL1 0.0619
|
17 |
+
10 C -1.5020 55.5410 -8.2050 C.3 1 UNL1 0.2297
|
18 |
+
11 C -2.2900 56.1690 -9.2970 C.3 1 UNL1 0.1816
|
19 |
+
12 N -2.6540 55.1780 -10.2990 N.am 1 UNL1 -0.1994
|
20 |
+
13 C -3.5940 56.7640 -8.6860 C.3 1 UNL1 0.2224
|
21 |
+
14 O -3.2710 57.7090 -7.6700 O.2 1 UNL1 -0.4683
|
22 |
+
15 C -4.6460 57.3120 -9.6380 C.3 1 UNL1 0.2262
|
23 |
+
16 O -3.8180 57.8920 -10.0820 O.3 1 UNL1 -0.2164
|
24 |
+
17 C -5.8270 57.8570 -9.0220 C.3 1 UNL1 0.2185
|
25 |
+
18 O -6.4010 56.6980 -8.4110 O.3 1 UNL1 -0.2174
|
26 |
+
19 C -6.8360 58.4830 -9.9830 C.3 1 UNL1 0.2175
|
27 |
+
20 O -7.4390 57.4730 -10.7910 O.3 1 UNL1 -0.2175
|
28 |
+
21 C -2.1140 55.1230 -11.5200 C.2 1 UNL1 0.2420
|
29 |
+
22 O -1.3800 55.9770 -11.9750 O.2 1 UNL1 -0.2733
|
30 |
+
23 C -2.4680 53.8830 -12.3160 C.3 1 UNL1 0.0964
|
31 |
+
@<TRIPOS>BOND
|
32 |
+
1 23 21 1
|
33 |
+
2 22 21 2
|
34 |
+
3 21 12 1
|
35 |
+
4 20 19 1
|
36 |
+
5 12 11 1
|
37 |
+
6 16 15 1
|
38 |
+
7 19 17 1
|
39 |
+
8 4 2 1
|
40 |
+
9 15 17 1
|
41 |
+
10 15 13 1
|
42 |
+
11 3 2 1
|
43 |
+
12 2 1 2
|
44 |
+
13 11 13 1
|
45 |
+
14 11 10 1
|
46 |
+
15 17 18 1
|
47 |
+
16 1 10 1
|
48 |
+
17 13 14 1
|
49 |
+
18 10 9 1
|
50 |
+
19 14 8 1
|
51 |
+
20 9 8 2
|
52 |
+
21 8 5 1
|
53 |
+
22 5 6 ar
|
54 |
+
23 5 7 ar
|
1a4g-ZMR-A-1/protein.pdb
ADDED
The diff for this file is too large to render.
See raw diff
|
|
1a4g-ZMR-B-1/ligand.mol2
ADDED
@@ -0,0 +1,54 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
@<TRIPOS>MOLECULE
|
2 |
+
1a4g_ZMR_B_1
|
3 |
+
23 23 0 0 0
|
4 |
+
SMALL
|
5 |
+
GASTEIGER
|
6 |
+
|
7 |
+
@<TRIPOS>ATOM
|
8 |
+
1 N 31.6190 36.8560 -27.7440 N.pl3 1 UNL1 -0.0835
|
9 |
+
2 C 31.3610 35.9020 -26.8420 C.cat 1 UNL1 0.5348
|
10 |
+
3 N 30.2720 35.1530 -26.9660 N.pl3 1 UNL1 0.1354
|
11 |
+
4 N 32.2000 35.7130 -25.8180 N.pl3 1 UNL1 0.1354
|
12 |
+
5 C 29.5970 40.0010 -30.9350 C.2 1 UNL1 0.4208
|
13 |
+
6 O 29.6760 40.4360 -32.1910 O.co2 1 UNL1 -0.2371
|
14 |
+
7 O 28.9740 40.5490 -30.0840 O.co2 1 UNL1 -0.2371
|
15 |
+
8 C 30.2980 38.7360 -30.6390 C.2 1 UNL1 0.2172
|
16 |
+
9 C 30.2460 38.2330 -29.3870 C.2 1 UNL1 0.0619
|
17 |
+
10 C 30.9500 36.9580 -29.0430 C.3 1 UNL1 0.2297
|
18 |
+
11 C 31.9240 36.5490 -30.1200 C.3 1 UNL1 0.1816
|
19 |
+
12 N 32.1080 35.1260 -29.9050 N.am 1 UNL1 -0.1994
|
20 |
+
13 C 31.2960 36.7770 -31.4810 C.3 1 UNL1 0.2224
|
21 |
+
14 O 30.9500 38.1280 -31.6480 O.2 1 UNL1 -0.4683
|
22 |
+
15 C 32.1690 36.2990 -32.6490 C.3 1 UNL1 0.2262
|
23 |
+
16 O 33.3870 37.0330 -32.7330 O.3 1 UNL1 -0.2164
|
24 |
+
17 C 31.4560 36.3720 -33.9960 C.3 1 UNL1 0.2185
|
25 |
+
18 O 30.2830 35.5860 -33.8940 O.3 1 UNL1 -0.2174
|
26 |
+
19 C 32.3060 35.9010 -35.1940 C.3 1 UNL1 0.2175
|
27 |
+
20 O 32.5630 34.5010 -35.1610 O.3 1 UNL1 -0.2175
|
28 |
+
21 C 33.2620 34.5830 -29.5770 C.2 1 UNL1 0.2420
|
29 |
+
22 O 34.2630 35.2350 -29.3330 O.2 1 UNL1 -0.2733
|
30 |
+
23 C 33.3330 33.0730 -29.6850 C.3 1 UNL1 0.0964
|
31 |
+
@<TRIPOS>BOND
|
32 |
+
1 19 20 1
|
33 |
+
2 19 17 1
|
34 |
+
3 17 18 1
|
35 |
+
4 17 15 1
|
36 |
+
5 16 15 1
|
37 |
+
6 15 13 1
|
38 |
+
7 6 5 ar
|
39 |
+
8 14 13 1
|
40 |
+
9 14 8 1
|
41 |
+
10 13 11 1
|
42 |
+
11 5 8 1
|
43 |
+
12 5 7 ar
|
44 |
+
13 8 9 2
|
45 |
+
14 11 12 1
|
46 |
+
15 11 10 1
|
47 |
+
16 12 21 1
|
48 |
+
17 23 21 1
|
49 |
+
18 21 22 2
|
50 |
+
19 9 10 1
|
51 |
+
20 10 1 1
|
52 |
+
21 1 2 2
|
53 |
+
22 3 2 1
|
54 |
+
23 2 4 1
|
1a4g-ZMR-B-1/protein.pdb
ADDED
The diff for this file is too large to render.
See raw diff
|
|
1a4h/ligand.mol2
ADDED
@@ -0,0 +1,177 @@
|
|
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|
|
|
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|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
###
|
2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:46 2018
|
3 |
+
###
|
4 |
+
|
5 |
+
@<TRIPOS>MOLECULE
|
6 |
+
1a4h_ligand
|
7 |
+
80 81 1 0 0
|
8 |
+
SMALL
|
9 |
+
GAST_HUCK
|
10 |
+
|
11 |
+
|
12 |
+
@<TRIPOS>ATOM
|
13 |
+
1 O1 11.8980 -4.1060 -0.0770 O.2 1 GDM -0.3753
|
14 |
+
2 O2 18.3160 -2.7340 -2.3380 O.3 1 GDM -0.3598
|
15 |
+
3 O3 18.3060 -4.3960 -4.5700 O.3 1 GDM -0.2436
|
16 |
+
4 O4 19.8210 -3.2570 -5.7130 O.2 1 GDM -0.3776
|
17 |
+
5 O5 14.6760 -1.0450 -9.5010 O.3 1 GDM -0.3877
|
18 |
+
6 O6 14.5630 1.4480 -7.6390 O.3 1 GDM -0.3771
|
19 |
+
7 O7 11.4380 -4.4140 -8.2560 O.3 1 GDM -0.3151
|
20 |
+
8 O8 13.2010 -6.3020 -6.5970 O.2 1 GDM -0.3865
|
21 |
+
9 O9 10.4770 -2.6280 -3.8990 O.2 1 GDM -0.3575
|
22 |
+
10 N1 11.4190 -4.6210 -2.3080 N.am 1 GDM -0.2158
|
23 |
+
11 N2 20.4610 -5.0930 -4.8510 N.am 1 GDM -0.2762
|
24 |
+
12 C1 11.9460 -3.7710 -1.2720 C.2 1 GDM 0.2316
|
25 |
+
13 C2 12.5870 -2.3550 -1.4050 C.2 1 GDM 0.0245
|
26 |
+
14 C3 13.8180 -2.4080 -2.0340 C.2 1 GDM -0.0656
|
27 |
+
15 C4 14.9020 -1.4030 -2.2370 C.2 1 GDM -0.0729
|
28 |
+
16 C5 16.1950 -1.7270 -2.5680 C.2 1 GDM -0.0424
|
29 |
+
17 C6 17.0050 -3.0090 -2.8250 C.3 1 GDM 0.1288
|
30 |
+
18 C7 17.4520 -3.2520 -4.2950 C.3 1 GDM 0.1504
|
31 |
+
19 C8 16.4810 -3.2080 -5.4570 C.2 1 GDM -0.0457
|
32 |
+
20 C9 16.6800 -2.3600 -6.4830 C.2 1 GDM -0.1006
|
33 |
+
21 C10 16.0410 -1.9750 -7.8000 C.3 1 GDM -0.0094
|
34 |
+
22 C11 15.4340 -0.6540 -8.3270 C.3 1 GDM 0.0868
|
35 |
+
23 C12 14.4320 0.0620 -7.3810 C.3 1 GDM 0.0859
|
36 |
+
24 C13 12.9420 -0.2680 -7.5260 C.3 1 GDM -0.0200
|
37 |
+
25 C14 12.3710 -0.8080 -6.1990 C.3 1 GDM -0.0344
|
38 |
+
26 C15 11.2230 -1.8470 -6.5040 C.3 1 GDM -0.0163
|
39 |
+
27 C16 11.3620 -3.2860 -6.0250 C.2 1 GDM 0.0496
|
40 |
+
28 C17 11.7230 -4.3680 -6.8230 C.2 1 GDM 0.1484
|
41 |
+
29 C18 12.4560 -5.5300 -6.0180 C.2 1 GDM 0.1522
|
42 |
+
30 C19 12.2040 -5.6850 -4.5400 C.2 1 GDM 0.0078
|
43 |
+
31 C20 11.5380 -4.7180 -3.8510 C.2 1 GDM 0.1367
|
44 |
+
32 C21 11.0800 -3.4780 -4.5510 C.2 1 GDM 0.1905
|
45 |
+
33 C22 12.0120 -1.0670 -0.6620 C.3 1 GDM -0.0273
|
46 |
+
34 C23 18.5220 -2.7580 -0.9420 C.3 1 GDM 0.0406
|
47 |
+
35 C24 19.5210 -4.1680 -5.0030 C.2 1 GDM 0.3194
|
48 |
+
36 C25 15.7880 -4.5240 -5.3980 C.3 1 GDM -0.0373
|
49 |
+
37 C26 17.2630 -2.2560 -8.6650 C.3 1 GDM -0.0567
|
50 |
+
38 C27 15.1580 2.2530 -6.6380 C.3 1 GDM 0.0369
|
51 |
+
39 C28 12.3020 0.2910 -5.0710 C.3 1 GDM -0.0609
|
52 |
+
40 C29 10.6420 -5.3620 -9.1330 C.3 1 GDM 0.0602
|
53 |
+
41 H1 14.2690 -0.2768 -9.8841 H 1 GDM 0.2101
|
54 |
+
42 H2 10.8223 -5.3323 -1.9365 H 1 GDM 0.2392
|
55 |
+
43 H3 21.3893 -4.9214 -5.1807 H 1 GDM 0.1831
|
56 |
+
44 H4 20.2407 -5.9614 -4.4068 H 1 GDM 0.1831
|
57 |
+
45 H5 14.0412 -3.3809 -2.4694 H 1 GDM 0.0539
|
58 |
+
46 H6 14.6531 -0.3498 -2.1155 H 1 GDM 0.0436
|
59 |
+
47 H7 16.8128 -0.8370 -2.6781 H 1 GDM 0.0741
|
60 |
+
48 H8 16.5107 -3.8837 -2.3772 H 1 GDM 0.0852
|
61 |
+
49 H9 18.0989 -2.3790 -4.4665 H 1 GDM 0.0853
|
62 |
+
50 H10 17.5781 -1.7680 -6.3132 H 1 GDM 0.0247
|
63 |
+
51 H11 15.2481 -2.7177 -7.9723 H 1 GDM 0.0398
|
64 |
+
52 H12 16.2447 0.0430 -8.5856 H 1 GDM 0.0637
|
65 |
+
53 H13 14.7272 -0.1617 -6.3452 H 1 GDM 0.0623
|
66 |
+
54 H14 12.8155 -1.0294 -8.3098 H 1 GDM 0.0295
|
67 |
+
55 H15 12.3961 0.6440 -7.8092 H 1 GDM 0.0295
|
68 |
+
56 H16 13.1669 -1.4608 -5.8113 H 1 GDM 0.0317
|
69 |
+
57 H17 11.1085 -1.8843 -7.5974 H 1 GDM 0.0392
|
70 |
+
58 H18 10.3029 -1.4478 -6.0523 H 1 GDM 0.0392
|
71 |
+
59 H19 12.5565 -6.5750 -4.0207 H 1 GDM 0.0327
|
72 |
+
60 H20 11.0177 -1.2946 -0.2501 H 1 GDM 0.0384
|
73 |
+
61 H21 11.9307 -0.2362 -1.3783 H 1 GDM 0.0384
|
74 |
+
62 H22 12.6907 -0.7815 0.1552 H 1 GDM 0.0384
|
75 |
+
63 H23 19.5752 -2.5283 -0.7228 H 1 GDM 0.0527
|
76 |
+
64 H24 18.2757 -3.7567 -0.5521 H 1 GDM 0.0527
|
77 |
+
65 H25 17.8758 -2.0077 -0.4630 H 1 GDM 0.0527
|
78 |
+
66 H26 15.0528 -4.5881 -6.2137 H 1 GDM 0.0376
|
79 |
+
67 H27 15.2728 -4.6241 -4.4313 H 1 GDM 0.0376
|
80 |
+
68 H28 16.5262 -5.3323 -5.5055 H 1 GDM 0.0376
|
81 |
+
69 H29 17.7394 -3.1906 -8.3341 H 1 GDM 0.0247
|
82 |
+
70 H30 17.9785 -1.4260 -8.5695 H 1 GDM 0.0247
|
83 |
+
71 H31 16.9536 -2.3544 -9.7160 H 1 GDM 0.0247
|
84 |
+
72 H32 15.1906 3.2982 -6.9794 H 1 GDM 0.0524
|
85 |
+
73 H33 16.1810 1.8990 -6.4428 H 1 GDM 0.0524
|
86 |
+
74 H34 14.5647 2.1874 -5.7140 H 1 GDM 0.0524
|
87 |
+
75 H35 13.2318 0.8788 -5.0744 H 1 GDM 0.0234
|
88 |
+
76 H36 12.1794 -0.1955 -4.0921 H 1 GDM 0.0234
|
89 |
+
77 H37 11.4468 0.9566 -5.2594 H 1 GDM 0.0234
|
90 |
+
78 H38 10.6876 -5.0206 -10.1777 H 1 GDM 0.0581
|
91 |
+
79 H39 9.5943 -5.3788 -8.7982 H 1 GDM 0.0581
|
92 |
+
80 H40 11.0669 -6.3739 -9.0591 H 1 GDM 0.0581
|
93 |
+
@<TRIPOS>BOND
|
94 |
+
1 12 1 2
|
95 |
+
2 17 2 1
|
96 |
+
3 2 34 1
|
97 |
+
4 18 3 1
|
98 |
+
5 3 35 1
|
99 |
+
6 35 4 2
|
100 |
+
7 22 5 1
|
101 |
+
8 23 6 1
|
102 |
+
9 6 38 1
|
103 |
+
10 28 7 1
|
104 |
+
11 7 40 1
|
105 |
+
12 29 8 2
|
106 |
+
13 32 9 2
|
107 |
+
14 12 10 am
|
108 |
+
15 10 31 1
|
109 |
+
16 35 11 am
|
110 |
+
17 13 12 1
|
111 |
+
18 14 13 2
|
112 |
+
19 13 33 1
|
113 |
+
20 15 14 1
|
114 |
+
21 16 15 2
|
115 |
+
22 17 16 1
|
116 |
+
23 18 17 1
|
117 |
+
24 19 18 1
|
118 |
+
25 20 19 2
|
119 |
+
26 19 36 1
|
120 |
+
27 21 20 1
|
121 |
+
28 22 21 1
|
122 |
+
29 21 37 1
|
123 |
+
30 23 22 1
|
124 |
+
31 24 23 1
|
125 |
+
32 25 24 1
|
126 |
+
33 26 25 1
|
127 |
+
34 25 39 1
|
128 |
+
35 27 26 1
|
129 |
+
36 28 27 2
|
130 |
+
37 27 32 1
|
131 |
+
38 28 29 1
|
132 |
+
39 29 30 1
|
133 |
+
40 30 31 2
|
134 |
+
41 31 32 1
|
135 |
+
42 5 41 1
|
136 |
+
43 10 42 1
|
137 |
+
44 11 43 1
|
138 |
+
45 11 44 1
|
139 |
+
46 14 45 1
|
140 |
+
47 15 46 1
|
141 |
+
48 16 47 1
|
142 |
+
49 17 48 1
|
143 |
+
50 18 49 1
|
144 |
+
51 20 50 1
|
145 |
+
52 21 51 1
|
146 |
+
53 22 52 1
|
147 |
+
54 23 53 1
|
148 |
+
55 24 54 1
|
149 |
+
56 24 55 1
|
150 |
+
57 25 56 1
|
151 |
+
58 26 57 1
|
152 |
+
59 26 58 1
|
153 |
+
60 30 59 1
|
154 |
+
61 33 60 1
|
155 |
+
62 33 61 1
|
156 |
+
63 33 62 1
|
157 |
+
64 34 63 1
|
158 |
+
65 34 64 1
|
159 |
+
66 34 65 1
|
160 |
+
67 36 66 1
|
161 |
+
68 36 67 1
|
162 |
+
69 36 68 1
|
163 |
+
70 37 69 1
|
164 |
+
71 37 70 1
|
165 |
+
72 37 71 1
|
166 |
+
73 38 72 1
|
167 |
+
74 38 73 1
|
168 |
+
75 38 74 1
|
169 |
+
76 39 75 1
|
170 |
+
77 39 76 1
|
171 |
+
78 39 77 1
|
172 |
+
79 40 78 1
|
173 |
+
80 40 79 1
|
174 |
+
81 40 80 1
|
175 |
+
@<TRIPOS>SUBSTRUCTURE
|
176 |
+
1 GDM 1
|
177 |
+
|
1a4h/protein.pdb
ADDED
The diff for this file is too large to render.
See raw diff
|
|
1a4i-NDP-A-1/ligand.mol2
ADDED
@@ -0,0 +1,108 @@
|
|
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|
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|
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|
|
|
1 |
+
@<TRIPOS>MOLECULE
|
2 |
+
1a4i_NDP_A_1
|
3 |
+
48 52 0 0 0
|
4 |
+
SMALL
|
5 |
+
GASTEIGER
|
6 |
+
|
7 |
+
@<TRIPOS>ATOM
|
8 |
+
1 P -7.3690 42.1870 30.0360 P.3 1 UNL1 0.5328
|
9 |
+
2 P -5.7120 47.2840 25.5380 P.3 1 UNL1 0.2189
|
10 |
+
3 P -3.2150 48.7610 24.8610 P.3 1 UNL1 0.2189
|
11 |
+
4 C -5.6710 45.5440 31.1230 C.3 1 UNL1 0.3200
|
12 |
+
5 C -1.6460 53.3780 25.4630 C.3 1 UNL1 0.2263
|
13 |
+
6 N -6.5010 46.1470 36.1220 N.2 1 UNL1 0.0233
|
14 |
+
7 N -0.7230 53.1850 24.3300 N.pl3 1 UNL1 -0.2787
|
15 |
+
8 O -5.6060 46.3770 24.4310 O.2 1 UNL1 -0.5170
|
16 |
+
9 O -3.4020 48.6660 23.4050 O.2 1 UNL1 -0.5170
|
17 |
+
10 O -7.8020 41.2980 31.1280 O.3 1 UNL1 -0.1145
|
18 |
+
11 C -5.5150 45.5410 35.4590 C.2 1 UNL1 0.4723
|
19 |
+
12 C -6.3700 44.6120 30.1950 C.3 1 UNL1 0.2318
|
20 |
+
13 C -3.1340 53.1600 24.9770 C.3 1 UNL1 0.2309
|
21 |
+
14 C -0.0340 54.3110 23.9220 C.3 1 UNL1 0.1244
|
22 |
+
15 O -7.0050 47.9580 25.9070 O.3 1 UNL1 -0.4371
|
23 |
+
16 O -6.7040 43.3560 30.7840 O.3 1 UNL1 -0.2630
|
24 |
+
17 O -3.6750 54.3790 24.5000 O.3 1 UNL1 -0.2158
|
25 |
+
18 O -2.2050 47.9300 25.5840 O.3 1 UNL1 -0.4371
|
26 |
+
19 O -6.3700 41.5830 29.1220 O.2 1 UNL1 -0.2224
|
27 |
+
20 C -5.4630 44.6160 29.0020 C.3 1 UNL1 0.2158
|
28 |
+
21 C -3.7150 52.8670 26.3260 C.3 1 UNL1 0.2158
|
29 |
+
22 C 0.8250 54.1550 22.7990 C.2 1 UNL1 0.0544
|
30 |
+
23 N -5.3880 45.4590 34.1510 N.2 1 UNL1 0.0157
|
31 |
+
24 O -4.6410 48.4370 25.5110 O.3 1 UNL1 -0.2703
|
32 |
+
25 O -4.4870 43.5740 29.2200 O.3 1 UNL1 -0.2175
|
33 |
+
26 O -3.9920 54.0460 27.0770 O.3 1 UNL1 -0.2175
|
34 |
+
27 O -8.5710 42.7110 29.2500 O.3 1 UNL1 -0.1145
|
35 |
+
28 C -6.4050 46.0750 33.4970 C.2 1 UNL1 0.3612
|
36 |
+
29 C -4.8090 45.9540 29.0640 C.3 1 UNL1 0.1820
|
37 |
+
30 C -2.6530 52.0300 27.0580 C.3 1 UNL1 0.1799
|
38 |
+
31 C 0.8870 52.9390 22.1580 C.2 1 UNL1 0.0033
|
39 |
+
32 O -4.9450 46.4990 30.3960 O.3 1 UNL1 -0.3133
|
40 |
+
33 O -1.4580 52.2910 26.3530 O.3 1 UNL1 -0.3327
|
41 |
+
34 C -7.4440 46.7300 34.0570 C.2 1 UNL1 0.2581
|
42 |
+
35 C -5.3020 47.0410 28.1290 C.3 1 UNL1 0.1813
|
43 |
+
36 C -2.9430 50.5140 26.8700 C.3 1 UNL1 0.1813
|
44 |
+
37 C 0.1790 51.8670 22.5600 C.2 1 UNL1 0.0157
|
45 |
+
38 O -5.2150 46.4240 26.8470 O.3 1 UNL1 -0.3112
|
46 |
+
39 O -3.0240 50.2530 25.4260 O.3 1 UNL1 -0.3112
|
47 |
+
40 C -7.4720 46.7570 35.4480 C.2 1 UNL1 0.4441
|
48 |
+
41 C -0.6320 51.9900 23.6470 C.2 1 UNL1 0.0633
|
49 |
+
42 N -8.4770 47.3470 36.0920 N.pl3 1 UNL1 0.2185
|
50 |
+
43 C 1.5750 55.3060 22.3180 C.2 1 UNL1 0.2818
|
51 |
+
44 N -8.2600 47.2410 33.0830 N.2 1 UNL1 -0.1898
|
52 |
+
45 N 1.7890 56.3520 23.1390 N.am 1 UNL1 -0.0839
|
53 |
+
46 O 1.9860 55.4130 21.1480 O.2 1 UNL1 -0.2670
|
54 |
+
47 C -7.7250 46.9020 31.9310 C.2 1 UNL1 0.2844
|
55 |
+
48 N -6.5560 46.1490 32.1320 N.pl3 1 UNL1 -0.1247
|
56 |
+
@<TRIPOS>BOND
|
57 |
+
1 46 43 2
|
58 |
+
2 31 37 1
|
59 |
+
3 31 22 2
|
60 |
+
4 43 22 1
|
61 |
+
5 43 45 1
|
62 |
+
6 37 41 2
|
63 |
+
7 22 14 1
|
64 |
+
8 9 3 2
|
65 |
+
9 41 7 1
|
66 |
+
10 14 7 1
|
67 |
+
11 7 5 1
|
68 |
+
12 8 2 2
|
69 |
+
13 17 13 1
|
70 |
+
14 3 39 1
|
71 |
+
15 3 24 1
|
72 |
+
16 3 18 1
|
73 |
+
17 13 5 1
|
74 |
+
18 13 21 1
|
75 |
+
19 39 36 1
|
76 |
+
20 5 33 1
|
77 |
+
21 24 2 1
|
78 |
+
22 2 15 1
|
79 |
+
23 2 38 1
|
80 |
+
24 21 30 1
|
81 |
+
25 21 26 1
|
82 |
+
26 33 30 1
|
83 |
+
27 38 35 1
|
84 |
+
28 36 30 1
|
85 |
+
29 35 29 1
|
86 |
+
30 20 29 1
|
87 |
+
31 20 25 1
|
88 |
+
32 20 12 1
|
89 |
+
33 29 32 1
|
90 |
+
34 19 1 2
|
91 |
+
35 27 1 1
|
92 |
+
36 1 16 1
|
93 |
+
37 1 10 1
|
94 |
+
38 12 16 1
|
95 |
+
39 12 4 1
|
96 |
+
40 32 4 1
|
97 |
+
41 4 48 1
|
98 |
+
42 47 48 1
|
99 |
+
43 47 44 2
|
100 |
+
44 48 28 1
|
101 |
+
45 44 34 1
|
102 |
+
46 28 34 2
|
103 |
+
47 28 23 1
|
104 |
+
48 34 40 1
|
105 |
+
49 23 11 2
|
106 |
+
50 40 42 1
|
107 |
+
51 40 6 2
|
108 |
+
52 11 6 1
|
1a4i-NDP-A-1/protein.pdb
ADDED
The diff for this file is too large to render.
See raw diff
|
|