Structure of PDB 4ui3 Chain B Binding Site BS02

Receptor Information

>4ui3 Chain B (length=162) Species: 9606 (Homo sapiens)

GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSAM

Ligand information

• Ligand ID: 06R
• InChI: InChI=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)
• InChIKey: LSKQRMBPLLMJRR-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)C(F)(F)F
  CACTVS 3.385: FC(F)(F)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
• Formula: C15 H9 F3 N2 O
• Name: 2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
• ChEMBL: CHEMBL2419892
• PDB chain: 4ui3 Chain B Residue 2116

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ui3 Structure-Activity Relationships of 2-Arylquinazolin-4-Ones as Highly Selective and Potent Inhibitors of the Tankyrases.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): H1031 G1032 S1033 F1035 Y1050 Y1060 A1062 K1067 S1068 Y1071
• Binding residue (residue number reindexed from 1): H80 G81 S82 F84 Y99 Y109 A111 K116 S117 Y120
• Annotation score: 1
• Binding affinity: MOAD: 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

External links

• PDB: RCSB:4ui3, PDBe:4ui3, PDBj:4ui3
• PDBsum: 4ui3
• PubMed: 27163581
• UniProt: Q9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)