Structure of PDB 4l33 Chain A Binding Site BS02

Receptor Information
>4l33 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 IDF70
InChIInChI=1S/C18H11NO4/c19-9-10-22-18(21)13-7-5-12(6-8-13)17-11-15(20)14-3-1-2-4-16(14)23-17/h1-8,11H,10H2
InChIKeyVHZDBQAQWIEXCK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(OCC#N)c3ccc(C=2Oc1ccccc1C(=O)C=2)cc3
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)C(=O)OCC#N
CACTVS 3.370O=C(OCC#N)c1ccc(cc1)C2=CC(=O)c3ccccc3O2
FormulaC18 H11 N O4
Namecyanomethyl 4-(4-oxo-4H-chromen-2-yl)benzoate
ChEMBLCHEMBL2431803
DrugBank
ZINCZINC000003138108
PDB chain4l33 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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PDB4l33 Discovery of tankyrase inhibiting flavones with increased potency and isoenzyme selectivity.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H1031 G1032 A1049 Y1050 I1051 Y1060 A1062 S1068 Y1071 I1075
Binding residue
(residue number reindexed from 1)		H80 G81 A98 Y99 I100 Y109 A111 S117 Y120 I124
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.15,IC50=7nM
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:4l33, PDBe:4l33, PDBj:4l33
PDBsum4l33
PubMed24116873
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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