Structure of PDB 4hki Chain A Binding Site BS02

Receptor Information
>4hki 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 IDFLN
InChIInChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
InChIKeyVHBFFQKBGNRLFZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1c3c(OC(=C1)c2ccccc2)cccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2=CC(=O)c3ccccc3O2
CACTVS 3.341O=C1C=C(Oc2ccccc12)c3ccccc3
FormulaC15 H10 O2
Name2-PHENYL-4H-CHROMEN-4-ONE;
FLAVONE
ChEMBLCHEMBL275638
DrugBankDB07776
ZINCZINC000000057674
PDB chain4hki 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4hki Screening and structural analysis of flavones inhibiting tankyrases.
Resolution2.15 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=6.85,IC50=0.14uM
BindingDB: IC50=140nM
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:4hki, PDBe:4hki, PDBj:4hki
PDBsum4hki
PubMed23574272
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

[Back to BioLiP]