satarupa22/MacromolecularLigandDB huggingface dataset:
Crystal structure of human tankyrase 2 in complex with TA-29 (PDB entry 4UI4)
Macromolecule: TANKYRASE-2
Type: Protein, polypeptide(L)
Source organism: Homo sapiens
EC number: 2.4.2.30
Sequence length: 48 residues
Sequence: MAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPEG
Oligomeric state: Hetero 2-mer
Stoichiometry: A1, B1
Experimental method: X-RAY DIFFRACTION
Refinement resolution (Å): 2.4
R work: 0.17218
R free: 0.23059
Average B factor: 31.971
Crystallization pH: 8.5
Crystal growth procedure: 0.2 M LISO4, 0.1 M TRIS HCL, 22% PEG3350, PH 8.5
Matthews coefficient: 2.4
Solvent content (%): 49
Ligand: SULFATE ION (SO4)
Ligand formula: O4 S
Ligand molecular weight: 96.063
Ligand SMILES: [O-]S(=O)(=O)[O-]
Ligand InChI: InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
Release date: 2016-04-13
Cdk2(F80C, C177A) with covalent ligand at F80C (PDB entry 5OO3)
Macromolecule: Cyclin-dependent kinase 2
Type: Protein, polypeptide(L)
Source organism: Homo sapiens
EC number: 2.7.11.22
Sequence length: 303 residues
Sequence: GPLGSMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVCEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGAKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
Oligomeric state: Monomer
Stoichiometry: A1
Experimental method: X-RAY DIFFRACTION
Refinement resolution (Å): 1.73
R work: 0.1843
R free: 0.2491
Average B factor: 33.251
Crystallization method: VAPOR DIFFUSION, HANGING DROP
Crystallization temperature (K): 298
Crystal growth procedure: 9 - 15% w/v, 50 mM HEPES, 50 mM sodium/potassium phosphate
Matthews coefficient: 1.99
Solvent content (%): 38.16
Ligand: 1-(4-ethyl-2,3-dihydroquinoxalin-1-yl)propan-1-one (9ZB)
Ligand formula: C13 H18 N2 O
Ligand molecular weight: 218.295
Ligand SMILES: CCC(=O)N1CCN(c2c1cccc2)CC
Ligand InChI: InChI=1S/C13H18N2O/c1-3-13(16)15-10-9-14(4-2)11-7-5-6-8-12(11)15/h5-8H,3-4,9-10H2,1-2H3
Release date: 2018-08-29
ARHGEF2 PanDDA analysis group deposition -- ARHGEF2 and RhoA in complex with Z1269184613 (PDB entry 7G8P)
Macromolecule: Transforming protein RhoA
Type: Protein, polypeptide(L)
Source organism: Homo sapiens
EC number: 3.6.5.2
Sequence length: 185 residues
Sequence: SMAAIRKKLVIVGDGACGKTCLLIVFSKDQFPEVYVPTVFENYVADIEVDGKQVELALWDTAGQEDYDRLRPLSYPDTDVILMCFSIDSPDSLENIPEKWTPEVKHFCPNVPIILVGNKKDLRNDEHTRRELAKMKQEPVKPEEGRDMANRIGAFGYMECSAKTKDGVREVFEMATRAALQARRG
Oligomeric state: Hetero 2-mer
Stoichiometry: A1, B1
Experimental method: X-RAY DIFFRACTION
Refinement resolution (Å): 2.209
R work: 0.2585
R free: 0.324
Average B factor: 77.87
Crystallization method: VAPOR DIFFUSION, SITTING DROP
Crystallization pH: 8.5
Crystallization temperature (K): 293
Crystal growth procedure: 100 mM Tris, 2.6M sodium formate
Matthews coefficient: 2.47
Solvent content (%): 50.28
Ligand: FORMIC ACID (FMT)
Ligand formula: C H2 O2
Ligand molecular weight: 46.025
Ligand SMILES: C(=O)O
Ligand InChI: InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)
Release date: 2023-07-12
Crystal structure of the Abl SH3 domain V73E-A74S-S75R-G76T-D77E mutant (PDB entry 7PW2)
Macromolecule: Non-specific protein-tyrosine kinase
Type: Protein, polypeptide(L)
Source organism: Homo sapiens
EC number: 2.7.10.2
Sequence length: 60 residues
Sequence: GGPNLFVALYDFESRTENTLSITKGEKLRVLGYNHNGEWCEAQTKNGQGWVPSNYITPVN
Oligomeric state: Monomer
Stoichiometry: A1
Experimental method: X-RAY DIFFRACTION
Refinement resolution (Å): 1.1
R work: 0.183
R free: 0.2014
Average B factor: 27.5203
Crystallization method: VAPOR DIFFUSION, SITTING DROP
Crystallization pH: 7
Crystallization temperature (K): 298
Crystal growth procedure: 2.0 M ammonium sulfate, 0.1M HEPES
Matthews coefficient: 2.05
Solvent content (%): 40.02
Release date: 2022-09-14
Factor XIa in Complex with Compound 2k (PDB entry 7V17)
Macromolecule: Coagulation factor XIa light chain
Type: Protein, polypeptide(L)
Source organism: Homo sapiens
EC number: 3.4.21.27
Sequence length: 238 residues
Sequence: IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
Oligomeric state: Monomer
Stoichiometry: A1
Experimental method: X-RAY DIFFRACTION
Refinement resolution (Å): 1.522
R work: 0.1616
R free: 0.1866
Average B factor: 27.8902
Crystallization method: VAPOR DIFFUSION
Crystallization pH: 5
Crystallization temperature (K): 293
Crystal growth procedure: 24% PEG 4000, 100mM Na Citrate pH 5.0
Matthews coefficient: 2.2
Solvent content (%): 44.07
Ligand: CITRIC ACID (CIT)
Ligand formula: C6 H8 O7
Ligand molecular weight: 192.124
Ligand SMILES: C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Ligand InChI: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
Release date: 2022-08-03
Crystal Structure of mGluR5 in complex with Fenobam at 2.65 A (PDB entry 6FFH)
Macromolecule: Metabotropic glutamate receptor 5,Endolysin
Type: Protein, polypeptide(L)
Source organism: Homo sapiens
EC number: 3.2.1.17
Sequence length: 444 residues
Sequence: AASPVQYLRWGDPAPIAAVVFACLGLLATLFVTVVFIIYRDTPVVKSSSRELCYIILAGICLGYLCTFCLIAKPKQIYCYLQRIGIGLSPAMSYSALVTKTYRAARILAMSKKNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKICTKKPRFMSACAQLVIAFILICIQLGIIVALFIMEPPDIMHDYPSIREVYLICNTTNLGVVAPLGYNGLLILACTFYAFKTRNVPANFNEAKYIAFTMYTTCIIWLAFVPIYFGSNYKIITMCFSVSLSATVALGCMFVPKVYIILAKPERNVRSAAAAHHHHHHHHHH
Oligomeric state: Monomer
Stoichiometry: A1
Experimental method: X-RAY DIFFRACTION
Refinement resolution (Å): 2.65
R work: 0.2435
R free: 0.2669
Average B factor: 51.0754
Crystallization method: LIPIDIC CUBIC PHASE
Crystallization pH: 6.8
Crystallization temperature (K): 293.1
Crystal growth procedure: 24-34% V/V PEG400, 0.2 M AMMONIUM PHOSPHATE DIBASIC, 0.1 M MES, PH 6.8
Matthews coefficient: 2.68
Solvent content (%): 54.04
Ligand: OLEIC ACID (OLA)
Ligand formula: C18 H34 O2
Ligand molecular weight: 282.461
Ligand SMILES: CCCCCCCCC=CCCCCCCCC(=O)O
Ligand InChI: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
Release date: 2018-03-07
Crystal structure of human phosphatase PTEN in its reduced state (PDB entry 5BZZ)
Macromolecule: Phosphatidylinositol 3,4,5-trisphosphate 3-phosphatase and dual-specificity protein phosphatase PTEN
Type: Protein, polypeptide(L)
Source organism: Homo sapiens
EC number: 3.1.3.16
Sequence length: 314 residues
Sequence: RRYQEDGFDLDLTYIYPNIIAMGFPAERLEGVYRNNIDDVVRFLDSKHKNHYKIYNLCAERHYDTAKFNCRVAQYPFEDHNPPQLELIKPFCEDLDQWLSEDDNHVAAIHCKAGKGRTGVMICAYLLHRGKFLKAQEALDFYGEVRTRDKKGVTIPSQRRYVYYYSYLLKNHLDYRPVALLFHKMMFETIPMFSGGTCNPQFVVCQLKVKIYSSNSGPTRREDKFMYFEFPQPLPVCGDIKVEFFHKQNKMLKKDKMFHFWVNTFFIPGPEEDNDKEYLVLTLTKNDLDKANKDKANRYFSPNFKVKLYFTKTV
Oligomeric state: Monomer
Stoichiometry: A1
Experimental method: X-RAY DIFFRACTION
Refinement resolution (Å): 2.2
R work: 0.192
R free: 0.2207
Average B factor: 58.472
Crystallization method: VAPOR DIFFUSION, HANGING DROP
Crystallization pH: 6.5
Crystallization temperature (K): 293
Crystal growth procedure: 0.1 M MES pH 6.5, 1.25 M L-tartrate, 7.5% glycerol
Matthews coefficient: 3.16
Solvent content (%): 61.06
Ligand: L(+)-TARTARIC ACID (TLA)
Ligand formula: C4 H6 O6
Ligand molecular weight: 150.087
Ligand SMILES: C(C(C(=O)O)O)(C(=O)O)O
Ligand InChI: InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1
Release date: 2015-10-07
Crystal structure of VX surrogate NEMP inhibited recombinant human bile salt activated lipase (PDB entry 6H1A)
Macromolecule: Bile salt-activated lipase
Type: Protein, polypeptide(L)
Source organism: Homo sapiens
EC number: 3.1.1.13
Sequence length: 547 residues
Sequence: HHHHHHHHENLYFQSKLGAVYTEGGFVEGVNKKLGLLGDSVDIFKGIPFAAPTKALENPQPHPGWQGTLKAKNFKKRCLQATITQDSTYGDEDCLYLNIWVPQGRKQVSRDLPVMIWIYGGAFLMGSGHGANFLNNYLYDGEEIATRGNVIVVTFNYRVGPLGFLSTGDANLPGNYGLRDQHMAIAWVKRNIAAFGGDPDNITLFGESAGGASVSLQTLSPYNKGLIRRAISQSGVALSPWVIQKNPLFWAKKVAEKVGCPVGDAARMAQCLKVTDPRALTLAYKVPLAGLEYPMLHYVGFVPVIDGDFIPDDPINLYANAADIDYIAGTNNMDGHIFASIDMPAINKGNKKVTEEDFYKLVSEFTITKGLRGAKTTFDVYTESWAQDPSQENKKKTVVDFETDVLFLVPTEIALAQHRANAKSAKTYAYLFSHPSRMPVYPKWVGADHADDIQYVFGKPFATPTGYRPQDRTVSKAMIAYWTNFAKTGDPNMGDSAVPTHWEPYTTENSGYLEITKKMGSSSMKRSLRTNFLRYWTLTYLALPTVT
Oligomeric state: Monomer
Stoichiometry: A1
Experimental method: X-RAY DIFFRACTION
Refinement resolution (Å): 1.75
R work: 0.194
R free: 0.2244
Crystallization method: VAPOR DIFFUSION, HANGING DROP
Crystallization temperature (K): 293
Crystal growth procedure: PEG 8000, cacodylate, zinc acetate
Matthews coefficient: 2.51
Solvent content (%): 50.98
Ligand: ZINC ION (ZN)
Ligand formula: Zn
Ligand molecular weight: 65.409
Ligand SMILES: [Zn+2]
Ligand InChI: InChI=1S/Zn/q+2
Release date: 2019-03-27
Discovery of NVP-CGM097 - a highly potent and selective MDM2 inhibitor undergoing phase 1 clinical trials in p53wt tumors: Hdm2 (MDM2) complexed with cpd2 (PDB entry 4ZYI)
Macromolecule: E3 ubiquitin-protein ligase Mdm2
Type: Protein, polypeptide(L)
Source organism: Homo sapiens
EC number: 6.3.2
Sequence length: 96 residues
Sequence: GSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVN
Oligomeric state: Monomer
Stoichiometry: A1
Experimental method: X-RAY DIFFRACTION
Refinement resolution (Å): 1.67
R work: 0.239
R free: 0.2467
Average B factor: 27.286
Crystallization method: VAPOR DIFFUSION, HANGING DROP
Crystallization pH: 4.7
Crystallization temperature (K): 298
Crystal growth procedure: reservoir: 2.2M AmmoniumSulfate, 0.1M cictric acid, pH4.7. protein: 7mg/ml Hdm2 in 50mM TRIS pH8.0, 200mM NaCl, 1mM TCEP, 10% glycerol. drop: 1ul reservoir + 1ul protein
Matthews coefficient: 2.16
Solvent content (%): 43
Ligand: (S)-7-((R)-sec-butoxy)-1-(4-chlorophenyl)-6-methoxy-2-(4-(methyl(pyridin-4-ylmethyl)amino)phenyl)-1,2-dihydroisoquinolin-3(4H)-one (4TH)
Ligand formula: C33 H34 Cl N3 O3
Ligand molecular weight: 556.094
Ligand SMILES: CCC(C)Oc1cc2c(cc1OC)CC(=O)N(C2c3ccc(cc3)Cl)c4ccc(cc4)N(C)Cc5ccncc5
Ligand InChI: InChI=1S/C33H34ClN3O3/c1-5-22(2)40-31-20-29-25(18-30(31)39-4)19-32(38)37(33(29)24-6-8-26(34)9-7-24)28-12-10-27(11-13-28)36(3)21-23-14-16-35-17-15-23/h6-18,20,22,33H,5,19,21H2,1-4H3/t22-,33+/m1/s1
Release date: 2015-07-29
L. pneumophila effector kinase LegK7 in complex with human MOB1A (PDB entry 6MCQ)
Macromolecule: LegK7
Type: Protein, polypeptide(L)
Source organism: Legionella pneumophila subsp. pneumophila str. Philadelphia 1
EC number: 2.7.11.1
Sequence length: 523 residues
Sequence: SNAKNTMPLVIAYNNAPEDDKIQKLFYLQKINYLLNKTQLNDDLFDWINDAEEGGWLNELAKFSINPNASFFLKGMQFAKAITEEIKNKPEINSSEVNIYHLMQERDQLLKEVEFEKCATRYAEINFLLNELALNDKKTKEIVERQTEILRLVAPKIKAIKGESIDNLPVIPSYKTKELGNHVNNFNFKFTMSGWEAPFVFRVEDRHELGKEQELHSYGVSKYFIEDYSVFMMRFKAEDGSTVYKPVILSQFANQNNLEEIAKQLKDGSPKNIAPRIGYYFVQLTDFCLKLIETHNYHPDIKLNNFLVHNNRVLVSDRKTFTTNDNPLASEILTSPLFAPDEFLKCLLFNKEGDPVGYNRNALWKRMNMPQFMAYQLGMALKQFLILTQLDELPDDFRNPDHSAVSHFKTPSRQIINLSLLVQELTRLDPDKRMTIKQFQTLLNFKNLPPDAFYQKVEEVFPSSQLGIAEDIEALNKVLNSDLKGEALLKQANPVFTKLSKYDPKETRLTRLAEKLAIRCFNN
Oligomeric state: Hetero 2-mer
Stoichiometry: A1, B1
Experimental method: X-RAY DIFFRACTION
Refinement resolution (Å): 2.57
R work: 0.1985
R free: 0.245
Average B factor: 72.2474
Crystallization method: VAPOR DIFFUSION, HANGING DROP
Crystallization pH: 7.5
Crystallization temperature (K): 288
Crystal growth procedure: 0.1 M HEPES, pH 7.5, 23% PEG600, 0.1 M lithium chloride, 20 mM succinate, pH 7.0
Matthews coefficient: 2.8
Solvent content (%): 56.03
Ligand: HEXAETHYLENE GLYCOL (P6G)
Ligand formula: C12 H26 O7
Ligand molecular weight: 282.331
Ligand SMILES: C(COCCOCCOCCOCCOCCO)O
Ligand InChI: InChI=1S/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2
Release date: 2019-09-04
A multiconformer ligand model of an isoxazolyl-benzimidazole ligand bound to the bromodomain of human CREBBP (PDB entry 6DMK)
Macromolecule: CREB-binding protein
Type: Protein, polypeptide(L)
Source organism: Homo sapiens
EC number: 2.3.1.48
Sequence length: 113 residues
Sequence: KIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQS
Oligomeric state: Monomer
Stoichiometry: A1
Experimental method: X-RAY DIFFRACTION
Refinement resolution (Å): 1.66
R work: 0.1997
R free: 0.2339
Average B factor: 38.8892
Crystallization method: VAPOR DIFFUSION, SITTING DROP
Crystallization pH: 7.5
Crystallization temperature (K): 277
Crystal growth procedure: 0.20M NaNO3, 20.0% PEG 3350, 10.0% EtGly, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Matthews coefficient: 2.13
Solvent content (%): 42.14
Ligand: 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole (2LL)
Ligand formula: C26 H30 N4 O2
Ligand molecular weight: 430.542
Ligand SMILES: Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccccc5
Ligand InChI: InChI=1S/C26H30N4O2/c1-19-26(20(2)32-28-19)22-9-10-24-23(18-22)27-25(11-8-21-6-4-3-5-7-21)30(24)13-12-29-14-16-31-17-15-29/h3-7,9-10,18H,8,11-17H2,1-2H3
Release date: 2018-12-19
Crystal structure of Dot1L in complex with inhibitor CPD1 [4-(2,6-dichlorobenzoyl)-N-methyl-1H-pyrrole-2-carboxamide] (PDB entry 5DTM)
Macromolecule: Histone-lysine N-methyltransferase, H3 lysine-79 specific
Type: Protein, polypeptide(L)
Source organism: Homo sapiens
EC number: 2.1.1.43
Sequence length: 334 residues
Sequence: GPGEKLELRLKSPVGAEPAVYPWPLPVYDKHHDAAHEIIETIRWVCEEIPDLKLAMENYVLIDYDTKSFESMQRLCDKYNRAIDSIHQLWKGTTQPMKLNTRPSTGLLRHILQQVYNHSVTDPEKLNNYEPFSPEVYGETSFDLVAQMIDEIKMTDDDLFVDLGSGVGQVVLQVAAATNCKHHYGVEKADIPAKYAETMDREFRKWMKWYGKKHAEYTLERGDFLSEEWRERIANTSVIFVNNFAFGPEVDHQLKERFANMKEGGRIVSSKPFAPLNFRINSRNLSDIGTIMRVVELSPLKGSVSWTGKPVSYYLHTIDRTILENYFSSLKNPG
Oligomeric state: Monomer
Stoichiometry: A1
Experimental method: X-RAY DIFFRACTION
Refinement resolution (Å): 2.2
R work: 0.1744
R free: 0.1991
Average B factor: 43.67
Crystallization method: VAPOR DIFFUSION
Crystallization temperature (K): 293
Crystal growth procedure: 1.0M K/Na tartrate
0.1M Hepes pH6.8
Matthews coefficient: 3.46
Solvent content (%): 64.48
Ligand: 4-(2,6-dichlorobenzoyl)-N-methyl-1H-pyrrole-2-carboxamide (5F4)
Ligand formula: C13 H10 Cl2 N2 O2
Ligand molecular weight: 297.137
Ligand SMILES: CNC(=O)c1cc(c[nH]1)C(=O)c2c(cccc2Cl)Cl
Ligand InChI: InChI=1S/C13H10Cl2N2O2/c1-16-13(19)10-5-7(6-17-10)12(18)11-8(14)3-2-4-9(11)15/h2-6,17H,1H3,(H,16,19)
Release date: 2016-06-15
Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with MR21 (PDB entry 8BIN)
Macromolecule: Ephrin type-A receptor 2
Type: Protein, polypeptide(L)
Source organism: Homo sapiens
EC number: 2.7.10.1
Sequence length: 306 residues
Sequence: GDPNQAVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTSSGKKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLPSTSG
Oligomeric state: Monomer
Stoichiometry: A1
Experimental method: X-RAY DIFFRACTION
Refinement resolution (Å): 1.5
R work: 0.13166
R free: 0.17095
Average B factor: 17.938
Crystallization method: VAPOR DIFFUSION, SITTING DROP
Crystallization pH: 7.5
Crystallization temperature (K): 293
Crystal growth procedure: 20% PEG3350, 10% ethylene glycol, 0.2M potassium thiocyanate
Matthews coefficient: 1.97
Solvent content (%): 37.59
Ligand: 1,2-ETHANEDIOL (EDO)
Ligand formula: C2 H6 O2
Ligand molecular weight: 62.068
Ligand SMILES: C(CO)O
Ligand InChI: InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
Release date: 2022-11-23
Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003208 (PDB entry 6Z56)
Macromolecule: Serine/threonine-protein kinase haspin
Type: Protein, polypeptide(L)
Source organism: Homo sapiens
EC number: 2.7.11.1
Sequence length: 357 residues
Sequence: MHHHHHHSSGVDLGTENLYFQSMGECSQKGPVPFSHCLPTEKLQRCEKIGEGVFGEVFQTIADHTPVAIKIIAIEGPDLVNGSHQKTFEEILPEIIISKELSLLSGEVCNRTEGFIGLNSVHCVQGSYPPLLLKAWDHYNSTKGSANDRPDFFKDDQLFIVLEFEFGGIDLEQMRTKLSSLATAKSILHQLTASLAVAEASLRFEHRDLHWGNVLLKKTSLKKLHYTLNGKSSTIPSCGLQVSIIDYTLSRLERDGIVVFCDVSMDEDLFTGDGDYQFDIYRLMKKENNNRWGEYHPYSNVLWLHYLTDKMLKQMTFKTKCNTPAMKQIKRKIQEFHRTMLNFSSATDLLCQHSLFK
Oligomeric state: Monomer
Stoichiometry: A1
Experimental method: X-RAY DIFFRACTION
Refinement resolution (Å): 1.9
R work: 0.1755
R free: 0.221
Average B factor: 17.534
Crystallization method: VAPOR DIFFUSION, SITTING DROP
Crystallization pH: 6
Crystallization temperature (K): 277.15
Crystal growth procedure: 60.0% MPD, 0.1M MMT pH 6.0
Matthews coefficient: 3.09
Solvent content (%): 60.17
Ligand: 6-(2-methoxyethoxy)-11-methyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one   (Q7Q)
Ligand formula: C22 H28 N6 O4
Ligand molecular weight: 440.496
Ligand SMILES: CN1CCCNCc2c[nH]c3c2c(ncn3)Nc4ccc(c(c4)OCC1=O)OCCOC
Ligand InChI: InChI=1S/C22H28N6O4/c1-28-7-3-6-23-11-15-12-24-21-20(15)22(26-14-25-21)27-16-4-5-17(31-9-8-30-2)18(10-16)32-13-19(28)29/h4-5,10,12,14,23H,3,6-9,11,13H2,1-2H3,(H2,24,25,26,27)
Release date: 2020-06-03
Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-4-(2-methylpyrrolidine-1-carbonyl)-N-(2-phenylimidazo[1,2-a]pyridin-7-yl)pyrazole-3-carboxamide (PDB entry 5SIM)
Macromolecule: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
Type: Protein, polypeptide(L)
Source organism: Homo sapiens
EC number: 3.1.4.17
Sequence length: 343 residues
Sequence: GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED
Oligomeric state: Monomer
Stoichiometry: A1
Experimental method: X-RAY DIFFRACTION
Refinement resolution (Å): 1.75
R work: 0.1734
R free: 0.1997
Average B factor: 30.103
Crystallization method: VAPOR DIFFUSION, SITTING DROP
Crystallization pH: 7.5
Crystallization temperature (K): 295
Crystal growth procedure: 5-20 mg/mL protein in 25mM HEPES/NaOH pH7.5, 150mM NaCl, 50mM BME mixed 1:1 with reservoir 0.1M HEPES/NaOH pH7.5, 30% PEG550MME, 50mM MgCl2
Matthews coefficient: 3.02
Solvent content (%): 59.31
Ligand: ZINC ION (ZN)
Ligand formula: Zn
Ligand molecular weight: 65.409
Ligand SMILES: [Zn+2]
Ligand InChI: InChI=1S/Zn/q+2
Release date: 2022-10-12
Factor VIIa in complex with the inhibitor 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,20-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl] cyclobutane-1-carboxylic acid (PDB entry 5L2Y)
Macromolecule: Coagulation factor VII (Heavy Chain)
Type: Protein, polypeptide(L)
Source organism: Homo sapiens
EC number: 3.4.21.21
Sequence length: 254 residues
Sequence: IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
Oligomeric state: Hetero 2-mer
Stoichiometry: A1, B1
Experimental method: X-RAY DIFFRACTION
Refinement resolution (Å): 1.82
R work: 0.172
R free: 0.189
Average B factor: 26.8
Crystallization method: VAPOR DIFFUSION, HANGING DROP
Crystallization pH: 6
Crystallization temperature (K): 277
Crystal growth procedure: 100 mM MES, pH 6.0, 20 mM CACL2, 17.5%(W/V) PEG 6000
Matthews coefficient: 3.91
Solvent content (%): 68.51
Ligand: 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclobutane-1-carboxylic acid (70D)
Ligand formula: C35 H36 F N5 O5
Ligand molecular weight: 625.689
Ligand SMILES: Cc1cc2ccc1C(COC(=O)Nc3ccc(c(c3)CN(C(=O)C2Nc4ccc5c(c4)c(cnc5N)F)C)C6(CCC6)C(=O)O)C
Ligand InChI: InChI=1S/C35H36FN5O5/c1-19-13-21-5-8-25(19)20(2)18-46-34(45)40-23-7-10-28(35(33(43)44)11-4-12-35)22(14-23)17-41(3)32(42)30(21)39-24-6-9-26-27(15-24)29(36)16-38-31(26)37/h5-10,13-16,20,30,39H,4,11-12,17-18H2,1-3H3,(H2,37,38)(H,40,45)(H,43,44)/t20-,30+/m0/s1
Release date: 2016-09-28
Crystal structure of human DYRK1A in complex with compound 14 (PDB entry 6A1F)
Macromolecule: Dual specificity tyrosine-phosphorylation-regulated kinase 1A
Type: Protein, polypeptide(L)
Source organism: Homo sapiens
EC number: 2.7.12.1
Sequence length: 360 residues
Sequence: GPMSSHKKERKVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKKTA
Oligomeric state: Monomer
Stoichiometry: A1
Experimental method: X-RAY DIFFRACTION
Refinement resolution (Å): 1.5
R work: 0.17743
R free: 0.1954
Average B factor: 18.336
Crystallization method: VAPOR DIFFUSION, SITTING DROP
Crystallization temperature (K): 293
Crystal growth procedure: 2.0M Ammonium sulfate
Matthews coefficient: 2.47
Solvent content (%): 50.15
Ligand: SULFATE ION (SO4)
Ligand formula: O4 S
Ligand molecular weight: 96.063
Ligand SMILES: [O-]S(=O)(=O)[O-]
Ligand InChI: InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
Release date: 2018-10-03
Crystal structure of pseudokinase CASK in complex with PFE-PKIS12 (PDB entry 7OAI)
Macromolecule: Peripheral plasma membrane protein CASK
Type: Protein, polypeptide(L)
Source organism: Homo sapiens
EC number: 2.7.11.1
Sequence length: 353 residues
Sequence: SMGSPGISGGGGGIRTMADDDVLFEDVYELCEVIGKGPFSVVRRCINRETGQQFAVKIVDVAKFTSSPGLSTEDLKREASICHMLKHPHIVELLETYSSDGMLYMVFEFMDGADLCFEIVKRADAGFVYSEAVASHYMRQILEALRYCHDNNIIHRDVKPHCVLLASKENSAPVKLGGFGVAIQLGESGLVAGGRVGTPHFMAPEVVKREPYGKPVDVWGCGVILFILLSGCLPFYGTKERLFEGIIKGKYKMNPRQWSHISESAKDLVRRMLMLDPAERITVYEALNHPWLKERDRYAYKIHLPETVEQLRKFNARRKLKGAVLAAVSSHKFNSFYGDPPEELPDFSEDPTS
Oligomeric state: Monomer
Stoichiometry: A1
Experimental method: X-RAY DIFFRACTION
Refinement resolution (Å): 2.3
R work: 0.1792
R free: 0.213
Average B factor: 34.913
Crystallization method: VAPOR DIFFUSION, SITTING DROP
Crystallization pH: 6
Crystallization temperature (K): 293.15
Crystal growth procedure: 12% high molecular weight PEG Smears, 0.1 M MES pH 6.0, 0.1 M magnesium acetate, 0.1 M KCl
Matthews coefficient: 2.25
Solvent content (%): 45.27
Ligand: 4-(Cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxo-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide (V5W)
Ligand formula: C23 H28 Cl2 N6 O3
Ligand molecular weight: 507.413
Ligand SMILES: c1cc(c(cc1Cl)CNc2ncc(c(n2)NC3CCCC3)C(=O)NCCCN4CCOC4=O)Cl
Ligand InChI: InChI=1S/C23H28Cl2N6O3/c24-16-6-7-19(25)15(12-16)13-27-22-28-14-18(20(30-22)29-17-4-1-2-5-17)21(32)26-8-3-9-31-10-11-34-23(31)33/h6-7,12,14,17H,1-5,8-11,13H2,(H,26,32)(H2,27,28,29,30)
Release date: 2021-05-19