Determination of potential scaffolds for human choline kinase α1 by chemical deconvolution studies

Abstract

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.

Keywords: CHOKalpha1 and CHOKbeta; X-ray crystallography; cancer; chemical deconvolution; ligand design; protein structures.