Naslov
QM/MM study of the inactivation of B12-dependent dehydratases by substrate glycerol.

Autori
Kovačević, Borislav ; Barić, Danijela ; Sandala, Gregory ; Smith, David M ; Radom, Leo

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
X Girona Seminar on Theoretical and Computational Chemistry for the Modeling of Biochemical Systems: From Theory to Applications / Miguel Sola - Girona : Institut de Quimica Computational, 2012, 64-64

Skup
X Girona Seminar on Theoretical and Computational Chemistry for the Modeling of Biochemical Systems: From Theory to Applications.

Mjesto i datum
Girona, Španjolska, 02.07.2012. - 05.07.2012

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
B12-dependend dehiydratases; inhibition; radical mechanism

Sažetak
Some bacteria are able to grow in anaerobic conditions, using alcohols as source of carbon. First step of fermentation is dehydration of alcohol.This reaction is catalysed by two enzymes, glycerol dehydratase (GDH) and diol dehydratase (DDH).Both of these enzymes use coenzyme B12 as an essential cofactor. As with most B12-dependent reactions, the mechanism of action of these two enzymes involves the formation of radical intermediates. It is known that both enzymes undergo mechanism based inactivation by their substrate glycerol, the rate of which being higher for DDH than for the GDH. The results of computational study of glycerol dehydration catalysed by GDH and DDH are reported. We present and discuss energy profiles of mechanism of action and inactivation, and explain the mechanism of this unusual suicidal inactivation.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA