engleski

Computational Investigations of Enzyme Mechanisms: An Application to the Diol Dehydration

The biological dehydration of 1, 2-diols has been traditionally thought to be exclusively dependent on Coenzyme B12. Recently, however, a B12-independent enzyme system has been discovered in which glycerol is dehydrated with the assistance of an Fe-S cluster that effects the reductive cleavage of S-adenosylmethionine (SAM). In this contribution, results from a QM/MM investigation of the mechanistic aspects of this reaction will be presented. Particular focus will be placed on the substrate transformation and its comparison to the B12-dependent system. The significance of the similarities and differences between the two biological dehydration strategies will be discussed.

Enzyme catalysis; QM/MM; coenzyme B12

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