Intramolecular Stereoselective Stetter Reaction Catalyzed by Benzaldehyde Lyase
Xiaoyang Chen1,2, Zhiguo Wang1,3, Yujiao Lou1
1Department of Chemistry, Center of Chemistry for Frontier Technologies, Zhejiang University, Hangzhou, 310027, China.
Abstract:
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.
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