Structure of PDB 4ui3 Chain A Binding Site BS02

Receptor Information
>4ui3 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 ID06R
InChIInChI=1S/C15H9F3N2O/c16-15(17,18)10-7-5-9(6-8-10)13-19-12-4-2-1-3-11(12)14(21)20-13/h1-8H,(H,19,20,21)
InChIKeyLSKQRMBPLLMJRR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)C(F)(F)F
CACTVS 3.385FC(F)(F)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
FormulaC15 H9 F3 N2 O
Name2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
ChEMBLCHEMBL2419892
DrugBank
ZINC
PDB chain4ui3 Chain A Residue 2115 [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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PDB4ui3 Structure-Activity Relationships of 2-Arylquinazolin-4-Ones as Highly Selective and Potent Inhibitors of the Tankyrases.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H1031 G1032 Y1050 Y1060 A1062 K1067 S1068 Y1071 I1075
Binding residue
(residue number reindexed from 1)		H80 G81 Y99 Y109 A111 K116 S117 Y120 I124
Annotation score1
Binding affinityMOAD: ic50=133nM
PDBbind-CN: -logKd/Ki=6.88,IC50=133nM
BindingDB: IC50=133nM
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:4ui3, PDBe:4ui3, PDBj:4ui3
PDBsum4ui3
PubMed27163581
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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