How Does the cAMP-Dependent Protein Kinase Catalyze the Phosphorylation Reaction: An ab Initio QM/MM Study.

We have carried out density functional theory QM/MM calculations on the catalytic subunit of cAMP-dependent protein kinase (PKA). The QM/MM calculations indicate that the phosphorylation reaction catalyzed by PKA is mainly dissociative, and Asp166 serves as the catalytic base to accept the proton de...

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Publicado en:	Journal of the American Chemical Society Vol. 127; no. 5; pp. 1553 - 1563
Autores principales:	Cheng, Yuhui, Zhang, Yingkai, Mccammont, J. Andrew
Formato:	Artículo
Publicado:	American Chemical Society 2/9/2005
Materias:	Protein kinases Phosphorylation Density functionals Chemical reactions Catalysis Molecular dynamics
Acceso en línea:	Ver este registro en EBSCOhost