Structure of PDB 8g0h Chain B Binding Site BS02

Receptor Information
>8g0h Chain B (length=473) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAVDPDSGLEHSAHVLEKGGKVFSATLGLVDIVKGTNSYYKLQLLEDDKE
NRYWIFRSWGRVGTVIGSNKLEQMPSKEDAIEHFMKLYEEKTGNAWHSKN
FTKYPKKFYPLEIDYGGTKSKLPKPVQDLIKMIFDVESMKKAMYEIDLQK
MPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFG
MKKPPLLNNADSVQAKAEMLDNLLDIEVAYSLLRGGDSSKDPIDVNYEKL
KTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQR
YKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYF
ADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHS
VKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQV
NLKYLLKLKFNFKTSLWLEHHHH
Ligand information
Ligand IDYH0
InChIInChI=1S/C24H20N6O2/c25-22(31)16-4-3-7-19-21(16)30-23(29-19)14-8-10-15(11-9-14)24(32)26-13-12-20-27-17-5-1-2-6-18(17)28-20/h1-11H,12-13H2,(H2,25,31)(H,26,32)(H,27,28)(H,29,30)
InChIKeyHKMBTWRJKUMZJX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)c1cccc2nc([nH]c12)c3ccc(cc3)C(=O)NCCc4[nH]c5ccccc5n4
OpenEye OEToolkits 2.0.7c1ccc2c(c1)[nH]c(n2)CCNC(=O)c3ccc(cc3)c4[nH]c5c(cccc5n4)C(=O)N
ACDLabs 12.01NC(=O)c1cccc2nc([NH]c12)c1ccc(cc1)C(=O)NCCc1nc2ccccc2[NH]1
FormulaC24 H20 N6 O2
Name2-(4-{[2-(1H-benzimidazol-2-yl)ethyl]carbamoyl}phenyl)-1H-benzimidazole-7-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8g0h Chain B 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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PDB8g0h Novel modifications of PARP inhibitor veliparib increase PARP1 binding to DNA breaks
Resolution3.8 Å
Binding residue
(original residue number in PDB)		Y710 L713 Q717 A762 H862 G863 P885 G888 Y889 Y896 F897 K903 Y907 E988
Binding residue
(residue number reindexed from 1)		Y165 L168 Q172 A217 H315 G316 P338 G341 Y342 Y349 F350 K356 Y360 E441
Annotation score1
Enzymatic activity
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:8g0h, PDBe:8g0h, PDBj:8g0h
PDBsum8g0h
PubMed38372302
UniProtP09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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