Structure of PDB 4avw Chain A Binding Site BS01

Receptor Information
>4avw 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 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 chain4avw Chain A Residue 2162 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4avw Evaluation and Structural Basis for the Inhibition of Tankyrases by Parp Inhibitors
Resolution2.15 Å
Binding residue
(original residue number in PDB)		H1031 G1032 Y1050 Y1060 K1067 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H80 G81 Y99 Y109 K116 S117 Y120
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.62,IC50=24nM
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:4avw, PDBe:4avw, PDBj:4avw
PDBsum4avw
PubMed24900770
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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