Structure of PDB 4ufu Chain A Binding Site BS02

Receptor Information
>4ufu 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 ID2ZI
InChIInChI=1S/C16H11F3N2O/c1-9-3-2-4-12-13(9)20-14(21-15(12)22)10-5-7-11(8-6-10)16(17,18)19/h2-8H,1H3,(H,20,21,22)
InChIKeyGDPZGQDEZJRADO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 1.7.6Cc1cccc2c1N=C(NC2=O)c3ccc(cc3)C(F)(F)F
FormulaC16 H11 F3 N2 O
Name8-methyl-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
ChEMBLCHEMBL346886
DrugBank
ZINCZINC000027563544
PDB chain4ufu 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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PDB4ufu Structure-Activity Relationships of 2-Arylquinazolin-4-Ones as Highly Selective and Potent Inhibitors of the Tankyrases.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H1031 G1032 F1035 Y1050 Y1060 F1061 A1062 S1068 Y1071 E1138
Binding residue
(residue number reindexed from 1)		H80 G81 F84 Y99 Y109 F110 A111 S117 Y120 E185
Annotation score1
Binding affinityMOAD: ic50=10nM
PDBbind-CN: -logKd/Ki=8.00,IC50=10nM
BindingDB: IC50=10nM
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:4ufu, PDBe:4ufu, PDBj:4ufu
PDBsum4ufu
PubMed27163581
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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