Structure of PDB 4pnq Chain A Binding Site BS02

Receptor Information
>4pnq Chain A (length=202) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERY
THRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGI
YFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQ
FSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMR
PE
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 chain4pnq Chain A Residue 1202 [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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PDB4pnq Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		H1031 G1032 Y1060 F1061 K1067 S1068 Y1071 E1138
Binding residue
(residue number reindexed from 1)		H72 G73 Y101 F102 K108 S109 Y112 E179
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.00,IC50=10uM
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:4pnq, PDBe:4pnq, PDBj:4pnq
PDBsum4pnq
PubMed25286857
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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