SALMON: solvent accessibility, ligand binding, and mapping of ligand orientation by NMR spectroscopy.

Christian Ludwig, Paulus Michiels, X Wu, KL Kavanagh, E Pilka, A Jansson, U Oppermann, Ulrich Gunther

Research output: Contribution to journalArticle

51 Citations (Scopus)

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.
Original languageEnglish
Pages (from-to)1-3
Number of pages3
JournalJournal of Medicinal Chemistry
Volume51
Issue number1
DOIs
Publication statusPublished - 10 Jan 2008

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