Structure of PDB 4bs4 Chain A Binding Site BS02

Receptor Information
>4bs4 Chain A (length=207) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLIT
YQIMRPE
Ligand information
Ligand IDA64
InChIInChI=1S/C18H16O2/c1-12(2)13-7-9-14(10-8-13)18-11-16(19)15-5-3-4-6-17(15)20-18/h3-12H,1-2H3
InChIKeyPYTOHIUBXSJKQH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1c3c(OC(=C1)c2ccc(cc2)C(C)C)cccc3
CACTVS 3.385
OpenEye OEToolkits 1.9.2		CC(C)c1ccc(cc1)C2=CC(=O)c3ccccc3O2
FormulaC18 H16 O2
Name4'-ISOPROPYLFLAVONE
ChEMBLCHEMBL2431867
DrugBank
ZINCZINC000000135411
PDB chain4bs4 Chain A Residue 2165 [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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PDB4bs4 Discovery of Tankyrase Inhibiting Flavones with Increased Potency and Isoenzyme Selectivity.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		H1031 G1032 Y1050 Y1060 A1062 K1067 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H80 G81 Y99 Y109 A111 K116 S117 Y120
Annotation score1
Binding affinityMOAD: ic50=72nM
PDBbind-CN: -logKd/Ki=8.22,IC50=6nM
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:4bs4, PDBe:4bs4, PDBj:4bs4
PDBsum4bs4
PubMed24116873
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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