Structure of PDB 4pnr Chain A Binding Site BS02

Receptor Information
>4pnr Chain A (length=200) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTH
RRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYF
AENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFS
AMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
Ligand information
Ligand IDG18
InChIInChI=1S/C11H7NOS/c13-10-8-4-2-1-3-7(8)9-5-6-14-11(9)12-10/h1-6H,(H,12,13)
InChIKeyLQJVOLSLAFIXSV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2c(c1)-c3ccsc3NC2=O
CACTVS 3.385O=C1Nc2sccc2c3ccccc13
ACDLabs 12.01O=C2c3c(c1c(scc1)N2)cccc3
FormulaC11 H7 N O S
Name4H-thieno[2,3-c]isoquinolin-5-one
ChEMBLCHEMBL3108871
DrugBank
ZINCZINC000000003266
PDB chain4pnr 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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PDB4pnr Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.
Resolution1.71 Å
Binding residue
(original residue number in PDB)		H1031 G1032 Y1050 Y1060 F1061 K1067 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H70 G71 Y89 Y99 F100 K106 S107 Y110
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.34,IC50=0.456uM
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:4pnr, PDBe:4pnr, PDBj:4pnr
PDBsum4pnr
PubMed25286857
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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