Challenges and advances in validating enzyme design proposals: the case of kemp eliminase catalysis.

ABSTRACT: One of the fundamental challenges in biotechnology and biochemistry is the ability to design effective enzymes. Despite recent progress, most of the advances on this front have been made by placing the reacting fragments in the proper places, rather than by optimizing the preorganization of the environment, which is the key factor in enzyme catalysis. Thus, rational improvement of the preorganization would require approaches capable of evaluating reliably the actual catalytic effect. This work considers the catalytic effects in different Kemp eliminases as a benchmark for a computer-aided enzyme design. It is shown that the empirical valence bond provides a powerful screening tool, with significant advantages over current alternative strategies. The insights provided by the empirical valen

SUBMITTER: Frushicheva MP 

PROVIDER: S-EPMC3086991 | biostudies-literature | 2011 May

REPOSITORIES: biostudies-literature