Structure of PDB 5ws1 Chain A Binding Site BS01
Receptor Information
>5ws1 Chain A (length=351) Species:
9606
(Homo sapiens) [
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HMKSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAA
YSILSEVQQAVSQGSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQA
KAEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEE
AEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLL
WHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHT
SQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSA
NISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFK
T
Ligand information
Ligand ID
7U9
InChI
InChI=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
InChIKey
WHEDMAICUFWICE-SSDOTTSWSA-N
SMILES
Software
SMILES
CACTVS 3.385
N[CH]1CCN(C1)C(=O)c2[nH]c3cccc(C(N)=O)c3n2
OpenEye OEToolkits 2.0.6
c1cc(c2c(c1)[nH]c(n2)C(=O)N3CCC(C3)N)C(=O)N
OpenEye OEToolkits 2.0.6
c1cc(c2c(c1)[nH]c(n2)C(=O)N3CC[C@H](C3)N)C(=O)N
CACTVS 3.385
N[C@@H]1CCN(C1)C(=O)c2[nH]c3cccc(C(N)=O)c3n2
Formula
C13 H15 N5 O2
Name
2-[(3R)-3-azanylpyrrolidin-1-yl]carbonyl-1H-benzimidazole-4-carboxamide
ChEMBL
DrugBank
ZINC
ZINC000584905462
PDB chain
5ws1 Chain A Residue 1101 [
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Receptor-Ligand Complex Structure
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PDB
5ws1
Structure of human PARP1 catalytic domain bound to a benzoimidazole inhibitor
Resolution
1.9 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 score
1
Binding affinity
BindingDB: 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
PDBsum
5ws1
PubMed
UniProt
P09874
|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)
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