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

doi:10.1021/jm701020f

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

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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 language	English
Pages (from-to)	1-3
Number of pages	3
Journal	Journal of Medicinal Chemistry
Volume	51
Issue number	1
DOIs	https://doi.org/10.1021/jm701020f
Publication status	Published - 10 Jan 2008

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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.",

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

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AU - Ludwig, Christian

AU - Michiels, Paulus

AU - Wu, X

AU - Kavanagh, KL

AU - Pilka, E

AU - Jansson, A

AU - Oppermann, U

AU - Gunther, Ulrich

PY - 2008/1/10

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N2 - 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.

AB - 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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JO - Journal of Medicinal Chemistry

JF - Journal of Medicinal Chemistry

IS - 1

ER -

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

Abstract

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