Structure of PDB 4bud Chain A Binding Site BS02

Receptor Information
>4bud 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 ID29F
InChIInChI=1S/C18H18N2O/c1-18(2,3)13-10-8-12(9-11-13)16-19-15-7-5-4-6-14(15)17(21)20-16/h4-11H,1-3H3,(H,19,20,21)
InChIKeyQTABKBZRAZXDQK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2c3ccccc3N=C(c1ccc(cc1)C(C)(C)C)N2
CACTVS 3.370
OpenEye OEToolkits 1.7.6		CC(C)(C)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
FormulaC18 H18 N2 O
Name2-(4-tert-butylphenyl)-1,4-dihydroquinazolin-4-one
ChEMBLCHEMBL4290134
DrugBank
ZINCZINC000018167343
PDB chain4bud 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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PDB4bud Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H1031 G1032 S1033 F1035 Y1050 Y1060 A1062 K1067 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H80 G81 S82 F84 Y99 Y109 A111 K116 S117 Y120
Annotation score1
Binding affinityMOAD: ic50=5nM
BindingDB: IC50=8.7nM,EC50=1500nM
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:4bud, PDBe:4bud, PDBj:4bud
PDBsum4bud
PubMed24130191
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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