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Time efficient detection of protein-ligand interactions with the polarization optimized PO-WaterLOGSY NMR experiment

Gossert, Alvar and Henry, Christelle and Blommers, Marcel J.J. and Jahnke, Wolfgang and Fernandez, Cesar (2009) Time efficient detection of protein-ligand interactions with the polarization optimized PO-WaterLOGSY NMR experiment. Journal of Biomolecular NMR, 43 (4). pp. 211-217. ISSN 1573-5001

Abstract

The identification of compounds that bind to a protein of interest is of central importance in contemporary drug research. For screening of compound libraries, NMR techniques are widely used, in particular the Water-Ligand Observed via Gradient SpectroscopY (WaterLOGSY) experiment. Here we present an optimized experiment, the polarization optimized WaterLOGSY (PO-WaterLOGSY). Based on a water flip-back strategy in conjunction with model calculations and numerical simulations, the PO-WaterLOGSY is optimized for water polarization recovery. Compared to a standard setup with the conventional WaterLOGSY, time consuming relaxation delays have been considerably shortened and can even be omitted through this approach. Furthermore, the robustness of the pulse sequence in an industrial setup was increased by the use of hard pulse trains for selective water excitation and water suppression. The PO-WaterLOGSY thus yields increased time efficiency by factor of 3-5 when compared with previously published schemes. These time savings have a substantial impact in drug discovery, since significantly larger compound libraries can be tested in screening campaigns.

Item Type: Article
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Additional Information: Author can archive post-print (ie final draft post-refereeing); Publisher's version/PDF cannot be used
Keywords: Drug design; NMR screening; Protein–ligand interactions; WaterLOGSY; Water handling
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Date Deposited: 22 Feb 2010 11:49
Last Modified: 31 Jan 2013 00:49
URI: https://oak.novartis.com/id/eprint/1839

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