Structure of PDB 5ws1 Chain A Binding Site BS01

Receptor Information
>5ws1 Chain A (length=351) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMKSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAA
YSILSEVQQAVSQGSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQA
KAEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEE
AEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLL
WHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHT
SQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSA
NISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFK
T
Ligand information
Ligand ID7U9
InChIInChI=1S/C13H15N5O2/c14-7-4-5-18(6-7)13(20)12-16-9-3-1-2-8(11(15)19)10(9)17-12/h1-3,7H,4-6,14H2,(H2,15,19)(H,16,17)/t7-/m1/s1
InChIKeyWHEDMAICUFWICE-SSDOTTSWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[CH]1CCN(C1)C(=O)c2[nH]c3cccc(C(N)=O)c3n2
OpenEye OEToolkits 2.0.6c1cc(c2c(c1)[nH]c(n2)C(=O)N3CCC(C3)N)C(=O)N
OpenEye OEToolkits 2.0.6c1cc(c2c(c1)[nH]c(n2)C(=O)N3CC[C@H](C3)N)C(=O)N
CACTVS 3.385N[C@@H]1CCN(C1)C(=O)c2[nH]c3cccc(C(N)=O)c3n2
FormulaC13 H15 N5 O2
Name2-[(3R)-3-azanylpyrrolidin-1-yl]carbonyl-1H-benzimidazole-4-carboxamide
ChEMBL
DrugBank
ZINCZINC000584905462
PDB chain5ws1 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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PDB5ws1 Structure of human PARP1 catalytic domain bound to a benzoimidazole inhibitor
Resolution1.9 Å
Binding residue
(original residue number in PDB)
E763 H862 G863 Y896 F897 S904 Y907 E988
Binding residue
(residue number reindexed from 1)
E103 H202 G203 Y236 F237 S244 Y247 E328
Annotation score1
Binding affinityBindingDB: IC50=15nM
Enzymatic activity
Catalytic site (original residue number in PDB) S904 Y907 E988
Catalytic site (residue number reindexed from 1) S244 Y247 E328
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:5ws1, PDBe:5ws1, PDBj:5ws1
PDBsum5ws1
PubMed
UniProtP09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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