Structure of PDB 4hlh Chain A Binding Site BS02

Receptor Information
>4hlh 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 ID20D
InChIInChI=1S/C15H9FO2/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9H
InChIKeyZHXIMGYEMBZGOI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Fc1ccc(cc1)C2=CC(=O)c3ccccc3O2
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)F
ACDLabs 12.01Fc3ccc(C=2Oc1ccccc1C(=O)C=2)cc3
FormulaC15 H9 F O2
Name2-(4-fluorophenyl)-4H-chromen-4-one;
4'-fluoroflavone
ChEMBLCHEMBL53738
DrugBank
ZINCZINC000000135412
PDB chain4hlh Chain A Residue 1204 [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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PDB4hlh Screening and structural analysis of flavones inhibiting tankyrases.
Resolution1.75 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=5.96,IC50=1.1uM
BindingDB: 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:4hlh, PDBe:4hlh, PDBj:4hlh
PDBsum4hlh
PubMed23574272
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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