Structure of PDB 4kzl Chain B Binding Site BS01

Receptor Information
>4kzl 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 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 chain4kzl Chain B Residue 1201 [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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PDB4kzl Discovery of tankyrase inhibiting flavones with increased potency and isoenzyme selectivity.
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=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:4kzl, PDBe:4kzl, PDBj:4kzl
PDBsum4kzl
PubMed24116873
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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