Structure of PDB 4ui7 Chain A Binding Site BS02

Receptor Information
>4ui7 Chain A (length=161) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSA
Ligand information
Ligand IDVT3
InChIInChI=1S/C15H12N2O2/c1-9-5-7-10(8-6-9)14-16-13-11(15(19)17-14)3-2-4-12(13)18/h2-8,18H,1H3,(H,16,17,19)
InChIKeyMCCQXQRJNJXHRG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)C2=Nc3c(cccc3O)C(=O)N2
CACTVS 3.385Cc1ccc(cc1)C2=Nc3c(O)cccc3C(=O)N2
FormulaC15 H12 N2 O2
Name8-HYDROXY-2-(4-METHYLPHENYL)-3,4-DIHYDROQUINAZOLIN-4-ONE
ChEMBLCHEMBL3827272
DrugBank
ZINCZINC000045817619
PDB chain4ui7 Chain A Residue 2116 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ui7 Structure-Activity Relationships of 2-Arylquinazolin-4-Ones as Highly Selective and Potent Inhibitors of the Tankyrases.
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=44nM
PDBbind-CN: -logKd/Ki=7.36,IC50=44nM
BindingDB: IC50=44nM
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:4ui7, PDBe:4ui7, PDBj:4ui7
PDBsum4ui7
PubMed27163581
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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