Theoretical Study of the Chemoselectivity of Tungsten-Dependent Acetylene Hydratase
نویسندگان
چکیده
منابع مشابه
Mechanism of tungsten-dependent acetylene hydratase from quantum chemical calculations.
Acetylene hydratase is a tungsten-dependent enzyme that catalyzes the nonredox hydration of acetylene to acetaldehyde. Density functional theory calculations are used to elucidate the reaction mechanism of this enzyme with a large model of the active site devised on the basis of the native X-ray crystal structure. Based on the calculations, we propose a new mechanism in which the acetylene subs...
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15 صفحه اولComparison of QM-Only and QM/MM Models for the Mechanism of Tungsten-Dependent Acetylene Hydratase.
We report a comparison of QM-only and QM/MM approaches for the modeling of enzymatic reactions. For this purpose, we present a QM/MM case study on the formation of vinyl alcohol in the catalytic cycle of tungsten-dependent acetylene hydratase. Three different QM regions ranging from 32 to 157 atoms are designed for the reinvestigation of the previously suggested one-water attack mechanism. The ...
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Acetylene hydratase is a tungsten-containing hydroxylase that converts acetylene to acetaldehyde in a unique reaction that requires a strong reductant. The subsequent disproportionation of acetaldehyde yields acetate and ethanol. Crystals of the tungsten/iron-sulfur protein acetylene hydratase from Pelobacter acetylenicus strain WoAcy 1 (DSM 3246) were grown by the vapour-diffusion method in an...
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ژورنال
عنوان ژورنال: ACS Catalysis
سال: 2011
ISSN: 2155-5435,2155-5435
DOI: 10.1021/cs200242m