4BR3

Determination of potential scaffolds for human choline kinase alpha 1 by chemical deconvolution studies

Summary for 4BR3

• Entry DOI: 10.2210/pdb4br3/pdb
• Descriptor: CHOLINE KINASE ALPHA, 1-((4'-((6-amino-3H-purin-3-yl)methyl)biphenyl-4-yl)methyl)-4-(dimethylamino)pyridinium, 3-benzyladenine, ... (5 entities in total)
• Functional Keywords: transferase
• Biological source: HOMO SAPIENS (HUMAN)
• Cellular location: Cytoplasm: P35790
• Total number of polymer chains: 2
• Total formula weight: 91329.46

Authors

Sahun-Roncero, M.,Rubio-Ruiz, B.,Conejo-Garcia, A.,Velazquez-Campoy, A.,Entrena, A.,Hurtado-Guerrero, R. (deposition date: 2013-06-03, release date: 2013-06-19, Last modification date: 2023-12-20)

Primary citation

Sahun-Roncero, M.,Rubio-Ruiz, B.,Conejo-Garcia, A.,Velazquez-Campoy, A.,Entrena, A.,Hurtado-Guerrero, R.
Determination of Potential Scaffolds for Human Choline Kinase Alpha 1 by Chemical Deconvolution Studies
Chembiochem, 14:1291-, 2013

PubMed 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.

PubMed: 23813777
DOI: 10.1002/CBIC.201300195

Experimental method

X-RAY DIFFRACTION (2.2 Å)