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- W3085866346 abstract "Abstract The enzyme 3‐methylglutaconyl coenzyme A (CoA) decarboxylase (called AibA/AibB) catalyzes the decarboxylation of 3‐methylglutaconyl CoA to generate 3,3‐dimethylacrylyl‐CoA, representing an important step in the biosynthesis of isovaleryl‐coenzyme A in Myxococcus xanthus when the regular pathway is blocked. A novel mechanism involving a pericyclic transition state has previously been proposed for this enzyme, making AibA/AibB unique among decarboxylases. Herein, density functional calculations are used to examine the energetic feasibility of this mechanism. It is shown that the intramolecular pericyclic reaction is associated with a very high energy barrier that is similar to the barrier of the same reaction in the absence of the enzyme. Instead, the calculations show that a direct decarboxylation mechanism has feasible energy barriers that are in line with the experimental observations." @default.
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- W3085866346 date "2020-10-16" @default.
- W3085866346 modified "2023-10-18" @default.
- W3085866346 title "Mechanism of 3‐Methylglutaconyl CoA Decarboxylase AibA/AibB: Pericyclic Reaction versus Direct Decarboxylation" @default.
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- W3085866346 doi "https://doi.org/10.1002/anie.202008919" @default.
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