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Quinone oxidoreductase 2 (NQO2) binds the prodrug tretazicar (also known as CB1954, 5-(aziridin-1-yl)-2,4-dinitrobenzamide), which exhibits a profound antitumor effect in human cancers when administered together with caricotamide. X-ray structure determination allowed for two possible orientations of the ligand. Here we describe a new NMR method, SALMON (solvent accessibility, ligand binding, and mapping of ligand orientation by NMR spectroscopy), based on waterLOGSY to determine the orientation of a ligand bound to a protein by mapping its solvent accessibility, which was used to unambiguously determine the orientation of CB1954 in NQO2.

Type

Journal article

Journal

Journal of medicinal chemistry

Publication Date

01/2008

Volume

51

Pages

1 - 3

Addresses

CR UK Institute for Cancer Studies, University of Birmingham, Vincent Drive, Edgbaston, Birmingham B15 2TT, UK.

Keywords

Water, Aziridines, NAD(P)H Dehydrogenase (Quinone), Antineoplastic Agents, Prodrugs, Ligands, Solvents, Magnetic Resonance Spectroscopy, Binding Sites, Protein Binding, Models, Molecular