Ontology highlight
ABSTRACT:
SUBMITTER: Smith GK
PROVIDER: S-EPMC3236095 | biostudies-literature | 2011 Nov
REPOSITORIES: biostudies-literature
The journal of physical chemistry. B 20111103 46
Phosphorylation reactions catalyzed by kinases and phosphatases play an indispensible role in cellular signaling, and their malfunctioning is implicated in many diseases. A better understanding of the catalytic mechanism will help design novel and effective mechanism-based inhibitors of these enzymes. In this work, ab initio quantum mechanical/molecular mechanical studies are reported for the phosphoryl transfer reaction catalyzed by a cyclin-dependent kinase, CDK2. Our results suggest that an a ...[more]