Naslov
Computational Study of the Catalytic Mechanism of B12-Independent Glycerol Dehydratase (GDH)

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

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

Izvornik
The 3rd Adriatic Meeting on Computational Solutions in Life Sciences, Book of Abstracts / Babić, Darko ; Došlić, Nadja ; Smith, David ; Tomić, Sanja ; Vlahoviček, Kristijan - Zagreb : Centre for Computational Solutions in Life Sciences, Rudjer Boskovic Institute, 2009, 61-61

ISBN
978-953-6690-80-0

Skup
The 3rd Adriatic Meeting on Computational Solutions in Life Sciences

Mjesto i datum
Primošten, Hrvatska, 01.09.2009. - 05.09.2009

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
catalytic mechanism; B12-independent dehydratase; QM/MM

Sažetak
The B12-independent GDH, much like the B12-dependent GDH and DDH, catalyzes the dehydration of glycerol to 3-hydroxy-propanal. In contrast to the B12-dependent enzymes, the B12-independent GDH uses a sulfur-based thyil radical, from a cysteine residue, to abstract a hydrogen atom from substrate to generate the reactant-radical. The enzyme was relatively recently characterized by biochemical and crystalographic methods, but the detaild reaction mechanism remained unclear. In the present work, QM/MM calculations will be used to characterize possible pathways for dehydration reaction. The key step in this reaction is believed to be a 1, 2-hydroxyl migration, which occurs within free-radical intermediates. Interestingly, we have found that the 1, 2-hydroxyl migration does not occur in B12-independent GDH. Instead, water is lost directly from the reactant radical, giving the aldehyde radical, which then abstracts an H-atom from the sulfur to form the product aldehyde.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Biologija

POVEZANOST RADA