Structure of PDB 7aac Chain B Binding Site BS01

Receptor Information
>7aac 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
AEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEA
EIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLW
HGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTS
QGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSAN
ISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT
Ligand information
Ligand ID78P
InChIInChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
InChIKeyJNAHVYVRKWKWKQ-CYBMUJFWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(CCCN1)c2[nH]c3c(cccc3n2)C(=O)N
ACDLabs 10.04O=C(N)c3c1c(nc(n1)C2(NCCC2)C)ccc3
CACTVS 3.341C[C]1(CCCN1)c2[nH]c3c(cccc3C(N)=O)n2
CACTVS 3.341C[C@@]1(CCCN1)c2[nH]c3c(cccc3C(N)=O)n2
OpenEye OEToolkits 1.5.0C[C@@]1(CCCN1)c2[nH]c3c(cccc3n2)C(=O)N
FormulaC13 H16 N4 O
Name(2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium;
Veliparib
ChEMBLCHEMBL506871
DrugBankDB07232
ZINCZINC000084610155
PDB chain7aac 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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PDB7aac Dynamics of the HD regulatory subdomain of PARP-1; substrate access and allostery in PARP activation and inhibition.
Resolution1.593 Å
Binding residue
(original residue number in PDB)		H862 G863 Y896 F897 S904 Y907 E988
Binding residue
(residue number reindexed from 1)		H201 G202 Y235 F236 S243 Y246 E327
Annotation score1
Binding affinityBindingDB: IC50=1.5nM,Ki=5nM,EC50=5.9nM,Kd=1.7nM
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:7aac, PDBe:7aac, PDBj:7aac
PDBsum7aac
PubMed33511412
UniProtP09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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