Insights into the Hydrogen-Abstraction Reactions of Diol Dehydratase: Relevance to the Catalytic Mechanism and Suicide Inactivation
High-level quantum chemistry calculations have been used to examine the hydrogen-abstraction reactions of diol dehydratase (DDH) in the context of both the catalytic mechanism and the enzyme dysfunction phenomenon termed suicide inactivation. The barriers for the catalytic hydrogen-abstraction reactions of ethane-1,2-diol and propane-1,2-diol are examined in isolation, as well as in the presence of various Bransted acids and bases. Modest changes in the magnitudes of the initial and final...[Show more]
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