Structure of PDB 4bus Chain A Binding Site BS02

Receptor Information
>4bus 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 ID32F
InChIInChI=1S/C16H12N2O4/c19-14(20)9-22-11-7-5-10(6-8-11)15-17-13-4-2-1-3-12(13)16(21)18-15/h1-8H,9H2,(H,19,20)(H,17,18,21)
InChIKeyNQBPCQCEUSKHLK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)OCC(=O)O
ACDLabs 12.01O=C(O)COc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3
CACTVS 3.385OC(=O)COc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
FormulaC16 H12 N2 O4
Name2-[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenoxy]ethanoic acid
ChEMBL
DrugBank
ZINC
PDB chain4bus Chain A Residue 3165 [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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PDB4bus Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H1031 G1032 S1033 F1035 Y1050 Y1060 S1068 Y1071 I1075
Binding residue
(residue number reindexed from 1)		H80 G81 S82 F84 Y99 Y109 S117 Y120 I124
Annotation score1
Binding affinityMOAD: ic50=176nM
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:4bus, PDBe:4bus, PDBj:4bus
PDBsum4bus
PubMed24130191
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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