Computational Insights on an Artificial Imine Reductase Based on the Biotin–Streptavidin Technology

摘要: We present a computational study that combines protein–ligand docking, quantum mechanical, and mechanical/molecular mechanical calculations to scrutinize the mechanistic behavior of first artificial enzyme able enantioselectively reduce cyclic imines. applied novel strategy allows characterization transition state structures in protein host their associated reaction paths. Of most striking results our investigation is identification major conformational differences between geometries lowest energy paths leading (R)- (S)-reduction products. The molecular features (S)-transition states highlight distinctive patterns hydrophobic polar complementarities substrate binding site. These lead an activation gap stands very good agreement with experimentally determined enantioselectivity. This sheds light on mechanism by which transfer hydrogenase...