Structure of PDB 1wok Chain B Binding Site BS01

Receptor Information
>1wok Chain B (length=350) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYS
ILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAK
VEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEA
EIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLW
HGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTS
QGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSAN
ISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT
Ligand information
Ligand IDCNQ
InChIInChI=1S/C15H10ClN3O/c16-10-6-4-9(5-7-10)13-8-18-12-3-1-2-11(15(17)20)14(12)19-13/h1-8H,(H2,17,20)
InChIKeyFLYGLPYJEQPCFY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1cccc2ncc(nc12)c3ccc(Cl)cc3
OpenEye OEToolkits 1.5.0c1cc(c2c(c1)ncc(n2)c3ccc(cc3)Cl)C(=O)N
ACDLabs 10.04Clc3ccc(c1nc2c(cccc2nc1)C(=O)N)cc3
FormulaC15 H10 Cl N3 O
Name3-(4-CHLOROPHENYL)QUINOXALINE-5-CARBOXAMIDE;
2-(4-CHLOROPHENYL)-5-QUINOXALINECARBOXAMIDE
ChEMBL
DrugBankDB03509
ZINCZINC000001489510
PDB chain1wok Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1wok Discovery of quinazolinone and quinoxaline derivatives as potent and selective poly(ADP-ribose) polymerase-1/2 inhibitors.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		E763 D766 H862 G863 Y889 Y896 S904 Y907
Binding residue
(residue number reindexed from 1)		E102 D105 H201 G202 Y228 Y235 S243 Y246
Annotation score1
Binding affinityBindingDB: IC50=33nM
Enzymatic activity
Catalytic site (original residue number in PDB) S904 Y907 E988
Catalytic site (residue number reindexed from 1) S243 Y246 E327
Enzyme Commision number 2.4.2.-
2.4.2.30: NAD(+) ADP-ribosyltransferase.
Gene Ontology
Molecular Function
GO:0003950 NAD+-protein poly-ADP-ribosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:1wok, PDBe:1wok, PDBj:1wok
PDBsum1wok
PubMed15733846
UniProtP09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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