Structure of PDB 4bue Chain A Binding Site BS02

Receptor Information
>4bue 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 IDJQF
InChIInChI=1S/C19H19N3O2/c1-12(2)11-17(23)20-14-9-7-13(8-10-14)18-21-16-6-4-3-5-15(16)19(24)22-18/h3-10,12H,11H2,1-2H3,(H,20,23)(H,21,22,24)
InChIKeyIJWQZPJVSBDCPK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370
OpenEye OEToolkits 1.7.6		CC(C)CC(=O)Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
ACDLabs 12.01O=C(Nc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3)CC(C)C
FormulaC19 H19 N3 O2
Name3-METHYL-N-[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL)BUTANAMIDE
ChEMBLCHEMBL1572993
DrugBank
ZINCZINC000018051544
PDB chain4bue 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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PDB4bue Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H1031 G1032 A1049 Y1050 Y1060 A1062 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H80 G81 A98 Y99 Y109 A111 S117 Y120
Annotation score1
Binding affinityMOAD: ic50=71nM
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:4bue, PDBe:4bue, PDBj:4bue
PDBsum4bue
PubMed24130191
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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