Systematic analyses and development of classification for catalytic mechanisms of oxidoreductase enzymes based on structural information

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It is much more difficult to analyze oxidoreduction reactions than other reactions. Non-oxidoreduction reactions such as hydrolysis, transfer, and isomerization can be inferred from changes in the covalent-bonds of ligand molecules at enzyme-active sites. However, electron transmission and redox potential cannot be predicted merely using. structural information because analyses must incorporate spectroscopic data and theoretical calculations, such as those of quantum chemistry. It is therefore extremely difficult to analyze, compare, and classify oxidoreduction reactions merely using structural information. In this study, we analyzed and classified oxidoreductase reactions by categorizing them as follows : 1. electron transfer ; 2. hydride transfer, which involves proton transfer as well as electron transfer using mainly the nicotinamide group of NAD-related compounds and the flavin group of FAD and FMN ; 3. oxygenation, which involves dioxygen ; and 4. hydrogen activation, which produces hydrogen gas, or which consumes hydrogen gas to produce protons. We specifically address electron transfer reactions and electron transfer proteins. Results show some correlations between the cofactors and reaction types. Moreover, some oxidoreductases catalyze complex reactions, which are classifiable into several reactions, some of which are non-oxidoreduction reactions.