Structure of PDB 4uvv Chain B Binding Site BS01

Receptor Information
>4uvv Chain B (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 IDW8L
InChIInChI=1S/C16H12ClNO/c1-10-3-2-4-13-14(10)9-15(18-16(13)19)11-5-7-12(17)8-6-11/h2-9H,1H3,(H,18,19)
InChIKeyCWBRRAZUVHYFCO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cccc2C(=O)NC(=Cc12)c3ccc(Cl)cc3
ACDLabs 12.01Clc3ccc(C2=Cc1c(cccc1C)C(=O)N2)cc3
OpenEye OEToolkits 1.7.6Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)Cl
FormulaC16 H12 Cl N O
Name3-(4-chlorophenyl)-5-methylisoquinolin-1(2H)-one
ChEMBL
DrugBank
ZINCZINC000146258078
PDB chain4uvv Chain B Residue 2162 [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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PDB4uvv Exploration of the Nicotinamide-Binding Site of the Tankyrases, Identifying 3-Arylisoquinolin-1-Ones as Potent and Selective Inhibitors in Vitro.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H1031 G1032 S1033 Y1050 Y1060 F1061 A1062 S1068 Y1071 E1138
Binding residue
(residue number reindexed from 1)		H80 G81 S82 Y99 Y109 F110 A111 S117 Y120 E186
Annotation score1
Binding affinityMOAD: ic50=32nM
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:4uvv, PDBe:4uvv, PDBj:4uvv
PDBsum4uvv
PubMed26189030
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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