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- W4307650075 abstract "ω-Transaminases (ω-TAs) show considerable potential for the synthesis of chiral amines. However, their low catalytic efficiency towards bulky substrates limits their application, and complicated catalytic mechanisms prevent precise enzyme design. Herein, we address this challenge using a mechanism-guided computational enzyme design strategy by reprograming the transition and ground states in key reaction steps. The common features among the three high-energy barrier steps responsible for the low catalytic efficiency were revealed using quantum mechanics (QM). Five key residues were simultaneously tailored to stabilize the rate-limiting transition state with the aid of the Rosetta design. All top-ranked 14 variants showed improved catalytic activity by 16.9–142.8-fold. The catalytic efficiency of the best variant, M9 (Q25F/M60W/W64F/I266A), was significantly increased by 1660-fold in kcat/Km, and 1.5−26.8-fold increase in turnover number (TON) towards various indanone derivatives." @default.
- W4307650075 created "2022-11-04" @default.
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- W4307650075 date "2022-11-23" @default.
- W4307650075 modified "2023-10-17" @default.
- W4307650075 title "Mechanism‐Guided Computational Design of ω‐Transaminase by Reprograming of High‐Energy‐Barrier Steps" @default.
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- W4307650075 doi "https://doi.org/10.1002/ange.202212555" @default.
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