tailieunhanh - Báo cáo khoa học: L-Lactate dehydrogenation in flavocytochrome b2 A first principles molecular dynamics study

First principles molecular dynamics studies on active-site models of flavo-cytochromeb2 (l-lactate : cytochrome coxidoreductase, Fcb2), in complex with the substrate, were carried out for the first time to contribute towards establishing the mechanism of the enzyme-catalyzed l-lactate oxidation reaction, a still-debated issue. | L-Lactate dehydrogenation in flavocytochrome b2 A first principles molecular dynamics study Gloria Tabacchi1 Daniela Zucchini2 Gianluca Caprini2 Aldo Gamba1 Florence Lederer3 Maria A. Vanoni2 and Ettore Fois1 1 Dipartimento di Scienze Chimiche ed Ambientali and INSTM Universita dell Insubria Como Italy 2 Dipartimento di Scienze Biomolecolari e Biotecnologie University degli Studi di Milano Italy 3 Laboratoire de Chimie Physique Universite Paris XI Orsay France Keywords catalysis dehydrogenation reactions first principles molecular dynamics flavocytochrome b2 flavoenzymes Correspondence E. Fois Dipartimento di Scienze Chimiche ed Ambientali and INSTM University dell Insubria Via Lucini 3 I-22100 Como Italy Fax 39 031 326230 Tel 39 031 326218 E-mail fois@ M. A. Vanoni Dipartimento di Scienze Biomolecolari e Biotecnologie Universita degli Studi di Milano Via Celoria 26 I-20133 Milan Italy Fax 39 0250 314895 Tel 39 0250 314901 E-mail Received 24 November 2008 revised 27 January 2009 accepted 16 February 2009 doi First principles molecular dynamics studies on active-site models of flavo-cytochrome b2 L-lactate cytochrome c oxidoreductase Fcb2 in complex with the substrate were carried out for the first time to contribute towards establishing the mechanism of the enzyme-catalyzed L-lactate oxidation reaction a still-debated issue. In the calculated enzyme-substrate model complex the L-lactate a-OH hydrogen is hydrogen bonded to the activesite base H373 Ne whereas the Ha is directed towards flavin N5 suggesting that the reaction is initiated by a-OH proton abstraction. Starting from this structure simulation of L-lactate oxidation led to formation of the reduced enzyme-pyruvate complex by transfer of a hydride from lactate to flavin mononucleotide without intermediates but with a-OH proton abstraction preceding Ha transfer and a calculated free energy barrier kcal-mol-1 consistent with that determined

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