Structure of PDB 4bux Chain A Binding Site BS02

Receptor Information
>4bux Chain A (length=208) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSAMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLI
TYQIMRPE
Ligand information
Ligand IDF35
InChIInChI=1S/C18H14N4O3/c23-15-9-19-18(25)22(15)10-11-5-7-12(8-6-11)16-20-14-4-2-1-3-13(14)17(24)21-16/h1-8H,9-10H2,(H,19,25)(H,20,21,24)
InChIKeyMSABHXUZVKSEJF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)CN4C(=O)CNC4=O
CACTVS 3.385O=C1CNC(=O)N1Cc2ccc(cc2)C3=Nc4ccccc4C(=O)N3
ACDLabs 12.01O=C1c4ccccc4N=C(N1)c2ccc(cc2)CN3C(=O)CNC3=O
FormulaC18 H14 N4 O3
Name3-[[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]methyl]imidazolidine-2,4-dione
ChEMBL
DrugBank
ZINCZINC000053846154
PDB chain4bux Chain A Residue 2166 [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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PDB4bux Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		H1031 G1032 P1034 Y1050 Y1060 K1067 S1068 Y1071 I1075
Binding residue
(residue number reindexed from 1)		H80 G81 P83 Y99 Y109 K116 S117 Y120 I124
Annotation score1
Binding affinityMOAD: ic50=34nM
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:4bux, PDBe:4bux, PDBj:4bux
PDBsum4bux
PubMed24130191
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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