An Elusive Radical Intermediate in the Coenzyme-B12-Mediated Reactions (CROSBI ID 605775)
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Podaci o odgovornosti
Smith, David M ; Bucher, Denis ; Sandala, Gregory M ; Durbeej, Bo ; Radom, Leo
engleski
An Elusive Radical Intermediate in the Coenzyme-B12-Mediated Reactions
Enzymes that rely on coenzyme B12 (5’-deoxyadenosylcobalamin) have generated a great deal of interest in the scientific community. One particular focus has been the activation of the Co–C bond of the coenzyme and its connection to the subsequent hydrogen-atom abstraction from the substrate. In this contribution, we address these issues with a state-of-the-art QM/MM first principles molecular dynamics study of the methylmalonyl-CoA mutase catalysed reaction. Using techniques such as constrained- and meta-dynamics, we evaluate the free energy profiles associated with the initial steps of this reaction. By analyzing the dynamics of the natural cofactor and two dideoxy analogues, we shed new light on the important catalytic effects as well as the way in which the enzyme controls the highly reactive 5’-deoxyadenosyl radical intermediate.
Coenzyme B12; QM/MM
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Podaci o prilogu
2012.
objavljeno
Podaci o matičnoj publikaciji
From Solid State To BioPhysics VI - 'From Basic To Life Sciences'
Podaci o skupu
From Solid State To BioPhysics VI - 'From Basic To Life Sciences'
ostalo
09.06.2012-16.06.2012
Cavtat, Hrvatska