Structure of PDB 4hlg Chain B Binding Site BS01

Receptor Information
>4hlg 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 ID20B
InChIInChI=1S/C15H10O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-9,16H
InChIKeyISZWRZGKEWQACU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)C=C(O2)c3cccc(c3)O
CACTVS 3.370Oc1cccc(c1)C2=CC(=O)c3ccccc3O2
ACDLabs 12.01O=C1c3c(OC(=C1)c2cccc(O)c2)cccc3
FormulaC15 H10 O3
Name2-(3-hydroxyphenyl)-4H-chromen-4-one;
3'-hydroxyflavone
ChEMBLCHEMBL147552
DrugBank
ZINCZINC000000057678
PDB chain4hlg 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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PDB4hlg 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=310nM
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:4hlg, PDBe:4hlg, PDBj:4hlg
PDBsum4hlg
PubMed23574272
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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