Structure of PDB 4ui5 Chain B Binding Site BS02

Receptor Information
>4ui5 Chain B (length=162) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSAM
Ligand information
Ligand IDBJ4
InChIInChI=1S/C16H14N2O2/c1-10-6-8-11(9-7-10)15-17-14-12(16(19)18-15)4-3-5-13(14)20-2/h3-9H,1-2H3,(H,17,18,19)
InChIKeyJKCKQJATUNERKN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)C2=Nc3c(cccc3OC)C(=O)N2
CACTVS 3.385COc1cccc2C(=O)NC(=Nc12)c3ccc(C)cc3
FormulaC16 H14 N2 O2
Name8-methoxy-2-(4-methylphenyl)-3,4-dihydroquinazolin-4-one
ChEMBLCHEMBL3827329
DrugBank
ZINCZINC000039343284
PDB chain4ui5 Chain B Residue 2116 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ui5 Structure-Activity Relationships of 2-Arylquinazolin-4-Ones as Highly Selective and Potent Inhibitors of the Tankyrases.
Resolution1.65 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=167nM
PDBbind-CN: -logKd/Ki=6.78,IC50=167nM
BindingDB: IC50=167nM
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:4ui5, PDBe:4ui5, PDBj:4ui5
PDBsum4ui5
PubMed27163581
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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