Structure of PDB 4uvw Chain A Binding Site BS02

Receptor Information
>4uvw Chain A (length=208) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSAMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLI
TYQIMRPE
Ligand information
Ligand IDNYJ
InChIInChI=1S/C17H15NO/c1-11-7-6-10-14-15(11)12(2)16(18-17(14)19)13-8-4-3-5-9-13/h3-10H,1-2H3,(H,18,19)
InChIKeyGRSACGLQNOTJPL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2c3cccc(c3C(=C(c1ccccc1)N2)C)C
CACTVS 3.385Cc1cccc2C(=O)NC(=C(C)c12)c3ccccc3
OpenEye OEToolkits 1.7.6Cc1cccc2c1C(=C(NC2=O)c3ccccc3)C
FormulaC17 H15 N O
Name4,5-dimethyl-3-phenylisoquinolin-1(2H)-one
ChEMBL
DrugBank
ZINCZINC000146075228
PDB chain4uvw Chain A Residue 2165 [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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PDB4uvw Exploration of the Nicotinamide-Binding Site of the Tankyrases, Identifying 3-Arylisoquinolin-1-Ones as Potent and Selective Inhibitors in Vitro.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H1031 G1032 S1033 Y1060 A1062 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H80 G81 S82 Y109 A111 S117 Y120
Annotation score1
Binding affinityMOAD: ic50=19nM
PDBbind-CN: -logKd/Ki=7.72,IC50=19nM
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:4uvw, PDBe:4uvw, PDBj:4uvw
PDBsum4uvw
PubMed26189030
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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