Structure of PDB 4hlg Chain A Binding Site BS01

Receptor Information
>4hlg Chain A (length=161) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSA
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 A 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 A1062 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H80 G81 Y99 Y109 A111 S117 Y120
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.51,IC50=0.31uM
BindingDB: 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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