Towards a general model for protein-substrate stereoselectivity.

Direct Demonstration by H.N.M.R. spectrometry of the stereoselectivity of yeast Glyoxalase l towards the Diastereomeric forms of the a-ketoaldehyde - Glutathione Hemithioacetal

Enantioselectivity and Enzyme-Substrate Docking Studies of a Ketoreductase from Sporobolomyces salmonicolor (SSCR) and Saccharomyces cerevisiae (YOL151w)

Models for two ketoreductases were created and used to predict the stereoselectivity of the enzymes. One was based on the crystal structure of Sporobolomyces salmonicolor. This model was used to predict the stereoselectivity for 46 ketone reductions using this enzyme; only 6 were incorrectly predicted. The stereochemistries of the products were compared to the experimental values found in the l...

The Stereoselectivity and Hydrolysis Efficiency of Recombinant d-Hydantoinase from Vigna angularis Against 5-Benzylhydantoin Derivatives with Halogen and Methyl Substituents

The researches on D-hydantoinase activity and substrate specificity towards dihydropyrimidine and hydantoin derivatives have been carried out intensively over the last few decades. So far, the major efforts have focused on (R,S)-5-phenylhydantoin and (R,S)-5-(4-hydroxyphenyl)hydantoin, the most desirable D-hydantoinase substrates from pharmaceutical industry point of view. However, it was shown...

How carbonyl reductases control stereoselectivity: Approaching the goal of rational design*

Although “Prelog’s rule” and “two hydrophobic binding pockets” model have been used to predict and explain the stereoselectivity of enzymatic ketone reduction, the molecular basis of stereorecognition by carbonyl reductases has not been well understood. The stereo selectivity is not only determined by the structures of enzymes and substrates, but also affected by the reaction conditions such as...

Testing DFT ability to predict the stereoselectivity of group 4 metallocenes in propylene polymerization

In this study we have tested the ability of a standard DFT computational protocol to reproduce the experimentally obtained stereoselectivity of 26 different C2-symmetric zirconocene catalysts active in propylene polymerization. The catalysts were chosen for their relevance in metallocene catalyzed polymerization of propylene. To this end, primary insertion of both si- and re-propylene enantiofa...