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EDM-DOCK-training-minimized

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train 2

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  1. 1aht-APA-H-1/ligand.mol2 +38 -0
  2. 1aht-APA-H-1/protein.pdb +0 -0
  3. 1ahx-PLP-A-1/ligand.mol2 +38 -0
  4. 1ahx-PLP-A-1/protein.pdb +0 -0
  5. 1ahx-PLP-B-1/ligand.mol2 +38 -0
  6. 1ahx-PLP-B-1/protein.pdb +0 -0
  7. 1ahy-PLP-A-1/ligand.mol2 +38 -0
  8. 1ahy-PLP-A-1/protein.pdb +0 -0
  9. 1ahy-PLP-B-1/ligand.mol2 +38 -0
  10. 1ahy-PLP-B-1/protein.pdb +0 -0
  11. 1ai2-NAP-A-1/ligand.mol2 +108 -0
  12. 1ai2-NAP-A-1/protein.pdb +0 -0
  13. 1ai3-NDO-A-1/ligand.mol2 +108 -0
  14. 1ai3-NDO-A-1/protein.pdb +0 -0
  15. 1ai4-DHY-B-1/ligand.mol2 +34 -0
  16. 1ai4-DHY-B-1/protein.pdb +0 -0
  17. 1ai5-MNP-B-1/ligand.mol2 +34 -0
  18. 1ai5-MNP-B-1/protein.pdb +0 -0
  19. 1ai6/ligand.mol2 +52 -0
  20. 1ai6/protein.pdb +0 -0
  21. 3ce6-ADN-C-1/ligand.mol2 +50 -0
  22. 3ce6-ADN-C-1/protein.pdb +0 -0
  23. 3ce6-ADN-D-1/ligand.mol2 +50 -0
  24. 3ce6-ADN-D-1/protein.pdb +0 -0
  25. 3cel-BGC-A-1/ligand.mol2 +34 -0
  26. 3cel-BGC-A-1/protein.pdb +0 -0
  27. 3cel-BGC-A-2/ligand.mol2 +32 -0
  28. 3cel-BGC-A-2/protein.pdb +0 -0
  29. 3cem-NBG-A-1/ligand.mol2 +40 -0
  30. 3cem-NBG-A-1/protein.pdb +0 -0
  31. 3cem-NBG-B-1/ligand.mol2 +40 -0
  32. 3cem-NBG-B-1/protein.pdb +0 -0
  33. 3cem-PLP-A-1/ligand.mol2 +40 -0
  34. 3cem-PLP-A-1/protein.pdb +0 -0
  35. 3cem-PLP-B-1/ligand.mol2 +40 -0
  36. 3cem-PLP-B-1/protein.pdb +0 -0
  37. 3cen-FXA-A-1/ligand.mol2 +79 -0
  38. 3cen-FXA-A-1/protein.pdb +0 -0
  39. 3cep-PLP-B-1/ligand.mol2 +38 -0
  40. 3cep-PLP-B-1/protein.pdb +0 -0
  41. 3cev-ARG-A-2/ligand.mol2 +31 -0
  42. 3cev-ARG-A-2/protein.pdb +0 -0
  43. 3cev-ARG-B-2/ligand.mol2 +31 -0
  44. 3cev-ARG-B-2/protein.pdb +0 -0
  45. 3cev-ARG-C-2/ligand.mol2 +31 -0
  46. 3cev-ARG-C-2/protein.pdb +0 -0
  47. 3cev-ARG-D-2/ligand.mol2 +31 -0
  48. 3cev-ARG-D-2/protein.pdb +0 -0
  49. 3cev-ARG-E-2/ligand.mol2 +31 -0
  50. 3cev-ARG-E-2/protein.pdb +0 -0
1aht-APA-H-1/ligand.mol2 ADDED
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1ahx-PLP-A-1/ligand.mol2 ADDED
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1ahy-PLP-A-1/ligand.mol2 ADDED
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The diff for this file is too large to render. See raw diff
 
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The diff for this file is too large to render. See raw diff
 
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The diff for this file is too large to render. See raw diff
 
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The diff for this file is too large to render. See raw diff
 
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The diff for this file is too large to render. See raw diff
 
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The diff for this file is too large to render. See raw diff
 
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The diff for this file is too large to render. See raw diff
 
3cel-BGC-A-2/ligand.mol2 ADDED
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The diff for this file is too large to render. See raw diff
 
3cem-NBG-A-1/ligand.mol2 ADDED
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9
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10
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11
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12
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13
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14
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15
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16
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17
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18
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19
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20
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21
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22
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23
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24
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25
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26
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27
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36
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37
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38
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39
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40
+ 1 NBG1 1 GROUP 1 A NBG
3cem-NBG-A-1/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
3cem-NBG-B-1/ligand.mol2 ADDED
@@ -0,0 +1,40 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # created with PyMOL 2.4.1
2
+ @<TRIPOS>MOLECULE
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4
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6
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7
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8
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9
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10
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11
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12
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13
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14
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15
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16
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17
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18
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19
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20
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21
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22
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23
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24
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25
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36
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37
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38
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39
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40
+ 1 NBG2 1 GROUP 1 B NBG
3cem-NBG-B-1/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
3cem-PLP-A-1/ligand.mol2 ADDED
@@ -0,0 +1,40 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ @<TRIPOS>MOLECULE
2
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3
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5
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6
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7
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8
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9
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10
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11
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12
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13
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14
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15
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16
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17
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18
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19
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20
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21
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22
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23
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24
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25
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26
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28
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37
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38
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39
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3cem-PLP-A-1/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
3cem-PLP-B-1/ligand.mol2 ADDED
@@ -0,0 +1,40 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ @<TRIPOS>MOLECULE
2
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3
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4
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6
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7
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8
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9
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10
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11
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12
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13
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14
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15
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16
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17
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18
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19
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20
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21
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22
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23
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24
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25
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26
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32
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33
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3cem-PLP-B-1/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
3cen-FXA-A-1/ligand.mol2 ADDED
@@ -0,0 +1,79 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # created with PyMOL 2.4.1
2
+ @<TRIPOS>MOLECULE
3
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4
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5
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6
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7
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8
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9
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10
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11
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12
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13
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14
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15
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16
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17
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18
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19
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20
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21
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22
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23
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24
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25
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26
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27
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28
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29
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30
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31
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32
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33
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34
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35
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36
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37
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38
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39
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40
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41
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42
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43
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44
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45
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46
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47
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48
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49
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50
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51
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52
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53
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54
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55
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56
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57
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58
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59
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60
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61
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62
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63
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64
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65
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66
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67
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68
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69
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70
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71
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72
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73
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74
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75
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76
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77
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78
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79
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3cen-FXA-A-1/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
3cep-PLP-B-1/ligand.mol2 ADDED
@@ -0,0 +1,38 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ @<TRIPOS>MOLECULE
2
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3
+ 15 15 0 0 0
4
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5
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6
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7
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8
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9
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10
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11
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12
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13
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14
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15
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16
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17
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18
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19
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20
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21
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22
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23
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24
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25
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26
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27
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28
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29
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30
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31
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32
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33
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34
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35
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36
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37
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38
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3cep-PLP-B-1/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
3cev-ARG-A-2/ligand.mol2 ADDED
@@ -0,0 +1,31 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ @<TRIPOS>MOLECULE
2
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3
+ 12 11 0 0 0
4
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5
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6
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7
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8
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9
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10
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11
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12
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13
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14
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15
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16
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17
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18
+ 11 NH2 18.1670 86.1590 41.6420 N.pl3 1 ARG1 0.1354
19
+ 12 O 12.9440 80.5750 42.4280 O.co2 1 ARG1 -0.2441
20
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21
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22
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23
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24
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25
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26
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27
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28
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29
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30
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31
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3cev-ARG-A-2/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
3cev-ARG-B-2/ligand.mol2 ADDED
@@ -0,0 +1,31 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ @<TRIPOS>MOLECULE
2
+ 3cev_ARG_B_2
3
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4
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5
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6
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7
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8
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9
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10
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11
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12
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13
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14
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15
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16
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17
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18
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19
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20
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21
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22
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23
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24
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25
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26
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27
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28
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29
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30
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31
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3cev-ARG-B-2/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
3cev-ARG-C-2/ligand.mol2 ADDED
@@ -0,0 +1,31 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ @<TRIPOS>MOLECULE
2
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3
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4
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5
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6
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7
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8
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9
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10
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11
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12
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13
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14
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15
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16
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17
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18
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19
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20
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21
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22
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23
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24
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25
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26
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27
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28
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29
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30
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31
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3cev-ARG-C-2/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
3cev-ARG-D-2/ligand.mol2 ADDED
@@ -0,0 +1,31 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ @<TRIPOS>MOLECULE
2
+ 3cev_ARG_D_2
3
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4
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5
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6
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7
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8
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9
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10
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11
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12
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13
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14
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15
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16
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17
+ 10 NH1 54.5360 154.4970 52.8710 N.pl3 1 ARG1 0.1354
18
+ 11 NH2 55.5840 152.6310 53.7160 N.pl3 1 ARG1 0.1354
19
+ 12 O 49.1420 154.3170 57.6660 O.co2 1 ARG1 -0.2441
20
+ @<TRIPOS>BOND
21
+ 1 10 9 1
22
+ 2 11 9 1
23
+ 3 9 8 2
24
+ 4 8 7 1
25
+ 5 7 6 1
26
+ 6 6 5 1
27
+ 7 5 2 1
28
+ 8 12 3 ar
29
+ 9 2 3 1
30
+ 10 2 1 1
31
+ 11 3 4 ar
3cev-ARG-D-2/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
3cev-ARG-E-2/ligand.mol2 ADDED
@@ -0,0 +1,31 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ @<TRIPOS>MOLECULE
2
+ 3cev_ARG_E_2
3
+ 12 11 0 0 0
4
+ SMALL
5
+ GASTEIGER
6
+
7
+ @<TRIPOS>ATOM
8
+ 1 N 82.2590 166.4780 28.4780 N.3 1 ARG1 -0.1208
9
+ 2 CA 81.2560 166.5720 27.3690 C.3 1 ARG1 0.1944
10
+ 3 C 81.9490 166.7290 26.0120 C.2 1 ARG1 0.3819
11
+ 4 OXT 83.1780 166.9600 25.9930 O.co2 1 ARG1 -0.2441
12
+ 5 CB 80.2940 167.7580 27.6070 C.3 1 ARG1 0.0343
13
+ 6 CG 80.9700 169.1200 27.6000 C.3 1 ARG1 0.0490
14
+ 7 CD 80.0080 170.2410 27.8980 C.3 1 ARG1 0.2205
15
+ 8 NE 80.6900 171.5300 27.8860 N.pl3 1 ARG1 -0.0865
16
+ 9 CZ 80.0720 172.7060 27.9050 C.cat 1 ARG1 0.5346
17
+ 10 NH2 78.7560 172.7630 27.9330 N.pl3 1 ARG1 0.1354
18
+ 11 NH1 80.7690 173.8300 27.9170 N.pl3 1 ARG1 0.1354
19
+ 12 O 81.2520 166.6370 24.9800 O.co2 1 ARG1 -0.2441
20
+ @<TRIPOS>BOND
21
+ 1 12 3 ar
22
+ 2 4 3 ar
23
+ 3 3 2 1
24
+ 4 2 5 1
25
+ 5 2 1 1
26
+ 6 6 5 1
27
+ 7 6 7 1
28
+ 8 8 7 1
29
+ 9 8 9 2
30
+ 10 9 11 1
31
+ 11 9 10 1
3cev-ARG-E-2/protein.pdb ADDED
The diff for this file is too large to render. See raw diff