TY - JOUR
T1 - SALMON: Solvent accessibility, ligand binding, and mapping of ligand orientation by NMR spectroscopy
AU - Ludwig, Christian
AU - Michiels, Paul J.A.
AU - Wu, Xiaoqiu
AU - Kavanagh, Kathryn L.
AU - Pilka, Ewa
AU - Jansson, Anna
AU - Oppermann, Udo
AU - Günther, Ulrich L.
N1 - Copyright:
Copyright 2009 Elsevier B.V., All rights reserved.
PY - 2008/1/10
Y1 - 2008/1/10
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.
UR - http://www.scopus.com/inward/record.url?scp=37849034596&partnerID=8YFLogxK
U2 - 10.1021/jm701020f
DO - 10.1021/jm701020f
M3 - Journal articles
C2 - 18062662
AN - SCOPUS:37849034596
SN - 0022-2623
VL - 51
SP - 1
EP - 3
JO - Journal of Medicinal Chemistry
JF - Journal of Medicinal Chemistry
IS - 1
ER -
