Structure of PDB 1wok Chain D Binding Site BS01

Receptor Information
>1wok Chain D (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 D Residue 4 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		D766 H862 Y896 F897 S904 Y907
Binding residue
(residue number reindexed from 1)		D105 H201 Y235 F236 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)

[Back to BioLiP]