Structure of PDB 4hlk Chain B Binding Site BS01

Receptor Information
>4hlk Chain B (length=162) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSAM
Ligand information
Ligand ID431
InChIInChI=1S/C16H12O2/c1-11-6-8-12(9-7-11)16-10-14(17)13-4-2-3-5-15(13)18-16/h2-10H,1H3
InChIKeyOPHKKQQCOYMLPW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1c3c(OC(=C1)c2ccc(cc2)C)cccc3
CACTVS 3.370
OpenEye OEToolkits 1.7.6		Cc1ccc(cc1)C2=CC(=O)c3ccccc3O2
FormulaC16 H12 O2
Name2-(4-methylphenyl)-4H-chromen-4-one;
4'-methylflavone
ChEMBLCHEMBL16861
DrugBank
ZINCZINC000000057876
PDB chain4hlk Chain B Residue 1203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4hlk Screening and structural analysis of flavones inhibiting tankyrases.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H1031 G1032 Y1050 Y1060 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H80 G81 Y99 Y109 S117 Y120
Annotation score1
Binding affinityBindingDB: IC50=1100nM
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:4hlk, PDBe:4hlk, PDBj:4hlk
PDBsum4hlk
PubMed23574272
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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