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

Research output: Contribution to journalArticle

Authors

  • X Wu
  • KL Kavanagh
  • E Pilka
  • A Jansson
  • U Oppermann

Colleges, School and Institutes

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.

Details

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