engleski

Glycerol as a Substrate and Inactivator of B12-dependent Dehydratases - a QM/MM Study

Glycerol dehydratase (GDH) and diol dehydratase (DDH) are coenzyme B12-dependent enzymes that catalyze the conversion of glycerol and 1, 2-diols into the corresponding aldehydes and water. As with most B12-dependent reactions, the mechanism of action of these two enzymes involves the formation of radical intermediates. It is well known that both of these enzymes undergo mechanism-based inactivation by their physiological substrate glycerol. The rate of this suicidal inactivation is higher for DDH than for GDH, and also depends on the enantiomeric configuration of enzyme substrate complex. We report the results of a QM/MM study of reactions between glycerol and the B12-dependent dehydratases, DDH and GDH. Energy profiles of enantiomerically different enzyme-glycerol complexes are presented and discussed in the context of the mechanism of action and suicidal inactivation.

B12-dehydratases ; glycerol ; mechanism of reaction and sucidal inactivation

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