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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.

Original publication

DOI

10.1021/jm701020f

Type

Journal article

Journal

J Med Chem

Publication Date

10/01/2008

Volume

51

Pages

1 - 3

Keywords

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