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- W1965546470 abstract "ONIOM calculations have provided novel insights into the mechanism of homolytic Co−C5‘ bond cleavage in the 5‘-deoxyadenosylcobalamin cofactor catalyzed by methylmalonyl-CoA mutase. We have shown that it is a stepwise process in which conformational changes in the 5‘-deoxyadenosine moiety precede the actual homolysis step. In the transition state structure for homolysis, the Co−C5‘ bond elongates by ∼0.5 Å from the value found in the substrate-bound reactant complex. The overall barrier to homolysis is ∼10 kcal/mol, and the radical products are ∼2.5 kcal/mol less stable than the initial ternary complex of enzyme, substrate, and cofactor. The movement of the deoxyadenosine moiety during the homolysis step positions the resulting 5‘-deoxyadenosyl radical for the subsequent hydrogen atom transfer from the substrate, methylmalonyl-CoA." @default.
- W1965546470 created "2016-06-24" @default.
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- W1965546470 date "2006-01-07" @default.
- W1965546470 modified "2023-10-16" @default.
- W1965546470 title "Computational Insights into the Mechanism of Radical Generation in B<sub>12</sub>-Dependent Methylmalonyl-CoA Mutase" @default.
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- W1965546470 doi "https://doi.org/10.1021/ja056333j" @default.
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