Intramolecular Stereoselective Stetter Reaction Catalyzed by Benzaldehyde Lyase.
Xiaoyang ChenZhi-Guo WangYujiao LouYongzhen PengQiaoyan ZhuJian XuQi WuPublished in: Angewandte Chemie (International ed. in English) (2021)
The reliable design and prediction of enzyme promiscuity to access transformations not observed in nature remains a long-standing challenge. Herein, we present the first example of an intramolecular stereoselective Stetter reaction catalyzed by benzaldehyde lyase, guided by the rational structure screening of various ThDP-dependent enzymes using molecular dynamics (MD) simulations. After optimization, high productivity (up to 99 %) and stereoselectivity (up to 99:1 e.r.) for this novel enzyme function was achieved.