Quantitative In silico Analysis of Alcohol Dehydrogenase Reactivity
نویسنده
چکیده
The enzyme activity of alcohol dehydrogenases 4W6Z and 1MG5 demonstrated good agreement with the calculated a-carbon atomic partial charges of the substrates. The correlation coefficients were found to be more than 0.8 (n = 9) for both the oxidation and reduction reactions. The stereo structure of cinnamylalcohol dehydrogenase (ELI3-2) was constructed modification in 1PIW (cinnamyl alcohol dehydrogenase) structure. The enzyme activity of ELI3-2 was related to the atomic partial charges on the aldehyde a-carbon atom (r = 0.785, n = 6). The oxidation process was an electron transfer-deprotonation reaction, whereas the reduction process involved direct protonation. A combination of the molecular mechanics and MOPACPM5 programs was used for the quantitative analysis of the enzyme reactivity. ABBREVIATIONS AND NOTATIONS APCAtomic Partial Charge; MMMolecular Mechanics; DAOD-Amino Acid Oxidase; ADH-Alcohol Dehydrogenase; NADNicotine Amide Adenine Dinucleotide; LADH-Liver Alcohol Dehydrogenase; CADCinnamyl Alcohol Dehydrogenase; SCADH6p-Saccharomyces Cerevisiae; PDBProtein Data Bank; TFE –Tri Fluoro Ethanol; FADFlabine Adenine Dinucleotide
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