Structure of PDB 4avu Chain A Binding Site BS02

Receptor Information
>4avu 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 IDLDR
InChIInChI=1S/C13H9NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-8H,(H,14,15)
InChIKeyRZFVLEJOHSLEFR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C1Nc2ccccc2c3ccccc13
ACDLabs 12.01O=C2c3c(c1c(cccc1)N2)cccc3
OpenEye OEToolkits 1.7.2c1ccc2c(c1)-c3ccccc3NC2=O
FormulaC13 H9 N O
Namephenanthridin-6(5H)-one
ChEMBLCHEMBL45245
DrugBank
ZINCZINC000008580818
PDB chain4avu 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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PDB4avu Evaluation and Structural Basis for the Inhibition of Tankyrases by Parp Inhibitors
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H1031 G1032 Y1050 Y1060 S1068 Y1071 I1075
Binding residue
(residue number reindexed from 1)		H80 G81 Y99 Y109 S117 Y120 I124
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.85,IC50=14nM
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:4avu, PDBe:4avu, PDBj:4avu
PDBsum4avu
PubMed24900770
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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