Computational design of an imine reductase: mechanism-guided stereoselectivity reversion and interface stabilization

Wu, Kai; Yan, Jinrong; Liu, Qinde; Wang, Xiaojing; Wu, Piaoru; Cao, Yiyang; Lu, Xiuhong; Xu, Yixin; Huang, Junhai; Shao, Lei

doi:10.1039/d3sc04636b

Chem. Sci.

2024

DOI: 10.1039/d3sc04636b

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Computational design of an imine reductase: mechanism-guided stereoselectivity reversion and interface stabilization

Kai Wu,

Jinrong Yan,

Qinde Liu

et al.

Abstract: Imine reductases (IREDs) are important biocatalysts in the asymmetric synthesis of chiral amines. However, a detailed understanding of the stereocontrol mechanism of IRED remains incomplete, making the design of IRED...

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Cited by 3 publications

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Engineering a two-enzyme system in Mycolicibacterium neoaurum for efficient biotransformation of phytosterols to dihydrotestosterone

Su,

Shi,

Fan

et al. 2025

International Journal of Biological Macromolecules

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Engineering a two-enzyme system in Mycolicibacterium neoaurum for efficient biotransformation of phytosterols to dihydrotestosterone

Su,

Shi,

Fan

et al. 2025

International Journal of Biological Macromolecules

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Synthetic Nicotinamide Cofactors as Alternatives to NADPH in Imine Reductase-Catalyzed Reactions

Kang,

Gao,

Bao

et al. 2024

Org. Lett.

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This study demonstrates the effectiveness of synthetic nicotinamide cofactors as cost-effective alternatives to NADPH in imine reductase (IRED) catalysis. The synthetic cofactors maintained catalytic activity and stereoselectivity, achieving high conversion rates. Molecular docking studies revealed key structural interactions influencing performance. Combining a glucose dehydrogenase (GDH) recycling system further enhanced the stability and efficiency. These findings highlight the potential of synthetic cofactors to reduce costs and improve the feasibility of IREDcatalyzed processes for industrial applications.

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Imine Reductases and Reductive Aminases in Organic Synthesis

Aleku

2024

ACS Catal.

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Imine reductases (IREDs) and reductive aminases (RedAms) are NADPH-dependent oxidoreductases catalyzing C–N redox reactions. These include the enantioselective reduction of preformed/cyclic imines and enantioselective formal reductive amination of carbonyl compounds with ammonia or alkyl/aryl/cyclic amines to allow the asymmetric synthesis of structurally diverse primary, secondary, and tertiary chiral amines from various precursors. In the oxidative direction, IREDs/RedAms can catalyze the enantioselective deamination of chiral amines, thereby enabling their application in kinetic resolution and deracemisation of racemic amines. Members of the IRED/RedAm family can also catalyze the asymmetric four-electron reduction of CN and the conjugated CC bonds of α,β-unsaturated imines, as well as the conjugate reduction and reductive amination of α,β-unsaturated carbonyl compounds to the corresponding saturated amines. This review discusses IRED/RedAm enzyme panels and the enzyme discovery strategies that have unearthed them. The expanding synthetic capabilities of IREDs/RedAms, their substrate scope, and their synthetic limitations are discussed. Enzyme engineering efforts are examined with a particular focus on hotspot mapping to establish sequence-activity relationships for this enzyme family.

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Computational design of an imine reductase: mechanism-guided stereoselectivity reversion and interface stabilization

Abstract: Imine reductases (IREDs) are important biocatalysts in the asymmetric synthesis of chiral amines. However, a detailed understanding of the stereocontrol mechanism of IRED remains incomplete, making the design of IRED...

Cited by 3 publications

References 41 publications

Engineering a two-enzyme system in Mycolicibacterium neoaurum for efficient biotransformation of phytosterols to dihydrotestosterone

Engineering a two-enzyme system in Mycolicibacterium neoaurum for efficient biotransformation of phytosterols to dihydrotestosterone

Synthetic Nicotinamide Cofactors as Alternatives to NADPH in Imine Reductase-Catalyzed Reactions

Imine Reductases and Reductive Aminases in Organic Synthesis

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