Structure of PDB 3gn7 Chain A Binding Site BS01

Receptor Information
>3gn7 Chain A (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 ID3GN
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-/m0/s1
InChIKeyJNAHVYVRKWKWKQ-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@]1(CCCN1)c2[nH]c3c(cccc3C(N)=O)n2
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
OpenEye OEToolkits 1.5.0C[C@]1(CCCN1)c2[nH]c3c(cccc3n2)C(=O)N
FormulaC13 H16 N4 O
Name2-[(2S)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-7-carboxamide
ChEMBLCHEMBL497608
DrugBank
ZINCZINC000036470974
PDB chain3gn7 Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3gn7 PARP complexed with A861696
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H201 G202 Y235 F236 S243 Y246 E327
Binding residue
(residue number reindexed from 1)		H201 G202 Y235 F236 S243 Y246 E327
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.30,Ki=5nM
BindingDB: Ki=4nM
Enzymatic activity
Catalytic site (original residue number in PDB) S243 Y246 E327
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:3gn7, PDBe:3gn7, PDBj:3gn7
PDBsum3gn7
PubMed
UniProtP09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

[Back to BioLiP]