SALMON: Solvent Accessibility, Ligand binding, and Mapping of ligand Orientation by NMR Spectroscopy

详细信息    查看全文

• 作者：Christian Ludwig ; Paul J. A. Michiels ; Xiaoqiu Wu ; Kathryn L. Kavanagh ; Ewa Pilka ; Anna Jansson ; Udo Oppermann ; Ulrich L. G&#xfc ; nther
• 刊名：Journal of Medicinal Chemistry
• 出版年：2008
• 出版时间：January 10, 2008
• 年：2008
• 卷：51
• 期：1
• 页码：1 - 3
• 全文大小：377K
• 年卷期：v.51,no.1(January 10, 2008)
• ISSN：1520-4804

文摘

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.