Structure of PDB 7ons Chain B Binding Site BS01

Receptor Information
>7ons Chain B (length=348) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYS
ILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAK
AEMLDNLLDIEVAYSLLRGDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEI
IRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHG
SRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQG
DPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANIS
LDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT
Ligand information
Ligand IDVKT
InChIInChI=1S/C21H27N5O/c1-4-17-12-18-6-5-16(11-19(18)23-20(17)27)14-25-7-9-26(10-8-25)21-22-13-15(2)24(21)3/h5-6,11-13H,4,7-10,14H2,1-3H3,(H,23,27)
InChIKeyVOQRBLKAJQZWAI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC1=Cc2ccc(cc2NC1=O)CN3CCN(CC3)c4ncc(n4C)C
CACTVS 3.385CCC1=Cc2ccc(CN3CCN(CC3)c4ncc(C)n4C)cc2NC1=O
FormulaC21 H27 N5 O
Name7-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-3-ethyl-1~{H}-quinolin-2-one
ChEMBLCHEMBL5181905
DrugBank
ZINC
PDB chain7ons 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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PDB7ons Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		D766 D770 H862 G863 R878 I879 A880 Y896 F897 S904 Y907
Binding residue
(residue number reindexed from 1)		D105 D109 H199 G200 R215 I216 A217 Y233 F234 S241 Y244
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:7ons, PDBe:7ons, PDBj:7ons
PDBsum7ons
PubMed34570508
UniProtP09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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