Determination of Potential Scaffolds for Human Choline Kinase α1 by Chemical Deconvolution Studies

Dual binding modes: Combined empirical and computational studies of a series of compounds showed adenine and 1‐benzyl‐4‐(dimethylamino)pyridinium fragments to function most efficiently in binding CHOKα1, and also determined how the latter fragment interacts with the choline binding site through two...

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Veröffentlicht in:	Chembiochem : a European journal of chemical biology 2013-07, Vol.14 (11), p.1291-1295
Hauptverfasser:	Sahún-Roncero, María, Rubio-Ruíz, Belén, Conejo-García, Ana, Velázquez-Campoy, Adrián, Entrena, Antonio, Hurtado-Guerrero, Ramon
Format:	Artikel
Sprache:	eng
Schlagworte:	Adenine - chemistry Adenine - metabolism Binding Sites cancer Catalytic Domain chemical deconvolution CHOKalpha1 and CHOKbeta Choline Kinase - chemistry Choline Kinase - metabolism Humans ligand design Molecular Docking Simulation Protein Binding protein structures Spectrometry, Fluorescence X-ray crystallography
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creator	Sahún-Roncero, María Rubio-Ruíz, Belén Conejo-García, Ana Velázquez-Campoy, Adrián Entrena, Antonio Hurtado-Guerrero, Ramon
description	Dual binding modes: Combined empirical and computational studies of a series of compounds showed adenine and 1‐benzyl‐4‐(dimethylamino)pyridinium fragments to function most efficiently in binding CHOKα1, and also determined how the latter fragment interacts with the choline binding site through two different binding modes. These data provide a basis for the future design of better and more selective inhibitors.
doi_str_mv	10.1002/cbic.201300195
format	Article
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subjects	Adenine - chemistry Adenine - metabolism Binding Sites cancer Catalytic Domain chemical deconvolution CHOKalpha1 and CHOKbeta Choline Kinase - chemistry Choline Kinase - metabolism Humans ligand design Molecular Docking Simulation Protein Binding protein structures Spectrometry, Fluorescence X-ray crystallography
title	Determination of Potential Scaffolds for Human Choline Kinase α1 by Chemical Deconvolution Studies
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