Structure of PDB 4uvl Chain C Binding Site BS02

Receptor Information
>4uvl Chain C (length=209) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSAMMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYL
ITYQIMRPE
Ligand information
Ligand ID32X
InChIInChI=1S/C9H8N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-3,5H,4,10H2
InChIKeyUMWAQUVIYVQOLI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2N=CCc1c2cccc1N
CACTVS 3.385Nc1cccc2C(=O)N=CCc12
OpenEye OEToolkits 1.9.2c1cc2c(c(c1)N)CC=NC2=O
FormulaC9 H8 N2 O
Name5-aminoisoquinolin-1(4H)-one
ChEMBL
DrugBank
ZINC
PDB chain4uvl Chain C Residue 2165 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4uvl Exploration of the Nicotinamide-Binding Site of the Tankyrases, Identifying 3-Arylisoquinolin-1-Ones as Potent and Selective Inhibitors in Vitro.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G1032 Y1050 Y1060 A1062 S1068 Y1071 E1138
Binding residue
(residue number reindexed from 1)		G81 Y99 Y109 A111 S117 Y120 E186
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:4uvl, PDBe:4uvl, PDBj:4uvl
PDBsum4uvl
PubMed26189030
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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