Naslov
Glycerol as a Substrate and Inactivator of B12-dependent Dehydratases - a QM/MM Study

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

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

Izvornik
Poster sesion III of the Ninth triennial congress of the World Association of Theoretical and Computational Chemists, Santiago de Compostela / - , 2011, 1-1

Skup
Ninth triennal congress of the World Association of Theoretical and Computational ChemistsSantiago de Compostela

Mjesto i datum
Santiago de Compostela, Španjolska, 16.07.2011. - 22.07.2011

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
B12-dehydratases ; glycerol ; mechanism of reaction and sucidal inactivation

Sažetak
Glycerol dehydratase (GDH) and diol dehydratase (DDH) are coenzyme B12-dependent enzymes that catalyze the conversion of glycerol and 1, 2-diols into the corresponding aldehydes and water. As with most B12-dependent reactions, the mechanism of action of these two enzymes involves the formation of radical intermediates. It is well known that both of these enzymes undergo mechanism-based inactivation by their physiological substrate glycerol. The rate of this suicidal inactivation is higher for DDH than for GDH, and also depends on the enantiomeric configuration of enzyme substrate complex. We report the results of a QM/MM study of reactions between glycerol and the B12-dependent dehydratases, DDH and GDH. Energy profiles of enantiomerically different enzyme-glycerol complexes are presented and discussed in the context of the mechanism of action and suicidal inactivation.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Biologija

POVEZANOST RADA