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María Sahún-Roncero, Dr. Belén Rubio-Ruiz, Dr. Giorgio Saladino, Dr. Ana Conejo-García, Prof. Antonio Espinosa, Dr. Adrián Velázquez-Campoy, Dr. Francesco Luigi Gervasio, Prof. Antonio Entrena and Dr. Ramon Hurtado-Guerrero The Mechanism of Allosteric Coupling in Choline Kinase α1 Revealed by the Action of a Rationally Designed Inhibitor Angewandte Chemie International Edition 52

Version of Record online: 25 FEB 2013 | DOI: 10.1002/anie.201209660

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Applying a CHOK hold: Combined experimental and computational studies of the binding mode of a rationally designed inhibitor of the dimeric choline kinase α1 (CHOKα1) explain the molecular mechanism of negative cooperativity (see scheme) and how the monomers are connected. The results give insight into how the symmetry of the dimer can be partially conserved despite a lack of conservation in the static crystal structures.

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