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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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Published in:Journal of the American Chemical Society Vol. 127; no. 5; pp. 1553 - 1563
Main Authors: Cheng, Yuhui, Zhang, Yingkai, Mccammont, J. Andrew
Format: Article
Published: American Chemical Society 2/9/2005
Subjects:
Protein kinases
Phosphorylation
Density functionals
Chemical reactions
Catalysis
Molecular dynamics
Online Access:View this record in EBSCOhost