SALMON: Solvent Accessibility, Ligand binding, and Mapping of ligand Orientation by NMR Spectroscopy
2008
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- Autor(en) / Beteiligte
- Titel
- SALMON: Solvent Accessibility, Ligand binding, and Mapping of ligand Orientation by NMR Spectroscopy
- Ist Teil von
- Journal of medicinal chemistry, 2008-01, Vol.51 (1), p.1-3
- Ort / Verlag
- Washington, DC: American Chemical Society
- Erscheinungsjahr
- 2008
- Quelle
- MEDLINE
- Beschreibungen/Notizen
- 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.
- Sprache
- Englisch
- Identifikatoren
- ISSN: 0022-2623eISSN: 1520-4804DOI: 10.1021/jm701020fTitel-ID: cdi_proquest_miscellaneous_70179382
- Format
- –
- Schlagworte
- Antineoplastic Agents - chemistry, Aziridines - chemistry, Binding Sites, Biological and medical sciences, Ligands, Magnetic Resonance Spectroscopy, Medical sciences, Miscellaneous, Models, Molecular, NAD(P)H Dehydrogenase (Quinone) - chemistry, Pharmacology. Drug treatments, Prodrugs - chemistry, Protein Binding, Solvents, Water - chemistry