Computational Study of Mechanism and Enantioselectivity of Imine Reductase from Amycolatopsis orientalis,ChemistryOpen

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Computational Study of Mechanism and Enantioselectivity of Imine Reductase from Amycolatopsis orientalis
ChemistryOpen ( IF 2.5 ) Pub Date : 2021-11-25 , DOI: 10.1002/open.202100250
Mario Prejanò ₁ , Xiang Sheng ₂ , Fahmi Himo ₁

Affiliation

Reaction mechanism and enantioselectivity of AoIRED (Amycolatopsis orientalis imine reductase) were investigated by density functional theory calculations. Two different substrates were considered, namely 1-methyl-3,4-dihydroisoquinoline and 2-propyl-piperideine. Detailed analyses of the optimized geometries of enzyme-substrate complexes and transition states for both wild-type and mutant enzymes shed light on the origins of the stereoinduction.

中文翻译：

东方无枝酸菌亚胺还原酶机理和对映选择性的计算研究

通过密度泛函理论计算研究了Ao IRED（Amycolatopsis orientalis亚胺还原酶）的反应机理和对映选择性。考虑了两种不同的底物，即1-甲基-3,4-二氢异喹啉和2-丙基-哌啶。对野生型和突变型酶的酶-底物复合物的优化几何形状和过渡态的详细分析揭示了立体诱导的起源。

更新日期：2022-01-04

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