SALMON: Solvent Accessibility, Ligand binding, and Mapping of ligand Orientation by NMR Spectroscopy
Journal of Medicinal Chemistry2007Vol. 51(1), pp. 1–3
Citations Over TimeTop 17% of 2007 papers
Christian Ludwig, Paul Michiels, Xiaoqiu Wu, K.L. Kavanagh, Ewa S. Pilka, Anna Jansson, Udo Oppermann, Ulrich L. Günther
Abstract
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.
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