title: Density functional study of the enzymatic reaction catalyzed by a cyclin-dependent kinase.
abstract: Density functional theory (DFT) calculations were carried out to study the molecular mechanism of the phosphoryl transfer reaction catalyzed by cyclin-dependent kinases (CDKs). The DFT study presented here shows that CDKs catalyze the phosphoryl transfer reaction from ATP to the serine substrate through a single step mechanism with a SN2-like transition state.
authors.affiliation: University of Bologna, Department of Pharmaceutical Sciences, Via Belmeloro 6, I-40126 Bologna, Italy.
authors.forename: Andrea
authors.initials: A
authors.lastname: Cavalli
authors.forename: Marco
authors.initials: M
authors.lastname: De Vivo
authors.forename: Maurizio
authors.initials: M
authors.lastname: Recanatini
mesh_terms: D002384:Catalysis; D018844:Cyclin-Dependent Kinases / Q000378:metabolism*; D008958:Models, Molecular
chemical_list: D018844:Cyclin-Dependent Kinases