Structure of PDB 4gv7 Chain A Binding Site BS01

Receptor Information
>4gv7 Chain A (length=348) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSI
LSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKA
EMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAE
IIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWH
GSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQ
GDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANI
SLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFK
Ligand information
Ligand IDMEW
InChIInChI=1S/C9H8N2O/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H,1H3,(H,10,11,12)
InChIKeyFIEYHAAMDAPVCH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370
OpenEye OEToolkits 1.7.6		CC1=Nc2ccccc2C(=O)N1
ACDLabs 12.01O=C1c2ccccc2N=C(N1)C
FormulaC9 H8 N2 O
Name2-methylquinazolin-4(3H)-one
ChEMBLCHEMBL395092
DrugBank
ZINCZINC000008793749
PDB chain4gv7 Chain A Residue 1101 [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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PDB4gv7 PARP Inhibitor with Selectivity Toward ADP-Ribosyltransferase ARTD3/PARP3
Resolution2.89 Å
Binding residue
(original residue number in PDB)		H862 G863 Y889 Y896 K903 S904 Y907
Binding residue
(residue number reindexed from 1)		H200 G201 Y227 Y234 K241 S242 Y245
Annotation score1
Binding affinityBindingDB: IC50=5600nM
Enzymatic activity
Catalytic site (original residue number in PDB) S904 Y907 E988
Catalytic site (residue number reindexed from 1) S242 Y245 E326
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:4gv7, PDBe:4gv7, PDBj:4gv7
PDBsum4gv7
PubMed23742272
UniProtP09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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