Expanding the catalytic triad in epoxide hydrolases and related enzymes

摘要: Potato epoxide hydrolase 1 exhibits rich enantio- and regioselectivity in the hydrolysis of a broad range substrates. The enzyme can be engineered to increase yield optically pure products as result changes both regioselectivity. It is thus highly attractive biocatalysis, particularly for generation enantiopure fine chemicals pharmaceuticals. present work aims establish principles underlying activity selectivity through combined computational, structural, kinetic study using substrate trans-stilbene oxide model system. Extensive empirical valence bond simulations have been performed on wild-type together with several experimentally characterized mutants. We are able computationally reproduce differences between activities different stereoisomers effects mutations active-site residues. In addition, our results indicate involvement previously n...