Structure of PDB 4hlf Chain A Binding Site BS02

Receptor Information
>4hlf 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 ID15Z
InChIInChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H
InChIKeyPVFGJHYLIHMCQD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1C2=CC(=O)c3ccc(cc3O2)O)O)O
ACDLabs 12.01O=C1c3c(OC(=C1)c2ccc(O)c(O)c2)cc(O)cc3
CACTVS 3.370Oc1ccc2C(=O)C=C(Oc2c1)c3ccc(O)c(O)c3
FormulaC15 H10 O5
Name2-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one;
7,3',4'-Trihydroxyflavone
ChEMBLCHEMBL301624
DrugBank
ZINCZINC000006092199
PDB chain4hlf Chain A Residue 1205 [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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PDB4hlf Screening and structural analysis of flavones inhibiting tankyrases.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		H1031 G1032 S1033 Y1050 Y1060 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H80 G81 S82 Y99 Y109 S117 Y120
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.06,IC50=0.87uM
BindingDB: IC50=870nM
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:4hlf, PDBe:4hlf, PDBj:4hlf
PDBsum4hlf
PubMed23574272
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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