Modeling hydrolysis of the cyclic dimeric guanosine monophosphate by phosphodiesterases

Abstract

The structures of intermediates of the reaction of enzymatic hydrolysis of the cyclic dimeric guanosine monophosphate are computed by using the quantum mechanics/molecular mechanics (QM/MM) method. Tentative mechanisms of transformations at the active site of catalytic domains of phosphodiesterases are suggested based on the results of simulations.