Structure of PDB 4bu6 Chain A Binding Site BS02

Receptor Information
>4bu6 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 IDRGK
InChIInChI=1S/C14H11N3O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,15H2,(H,16,17,18)
InChIKeyPHQBXCTZDRMXMX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
ACDLabs 12.01O=C2c3ccccc3N=C(c1ccc(N)cc1)N2
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)N
FormulaC14 H11 N3 O
Name2-(4-aminophenyl)-3,4-dihydroquinazolin-4-one
ChEMBLCHEMBL3827921
DrugBank
ZINCZINC000017060408
PDB chain4bu6 Chain A Residue 2165 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bu6 Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H1031 G1032 Y1050 Y1060 A1062 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H80 G81 Y99 Y109 A111 S117 Y120
Annotation score1
Binding affinityMOAD: ic50=73nM
BindingDB: IC50=690nM
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:4bu6, PDBe:4bu6, PDBj:4bu6
PDBsum4bu6
PubMed24130191
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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