9VVS

NAD(P)-dependent oxidoreductase from Kutzneria albida

9VVS の概要

• エントリーDOI: 10.2210/pdb9vvs/pdb
• 分子名称: Dehydrogenase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SODIUM ION, ... (4 entities in total)
• 機能のキーワード: imine reductase, oxidoreductase
• 由来する生物種: Kutzneria albida DSM 43870
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 65133.40

構造登録者

Huang, L.,Fu, H.G.,Yao, Z.C. (登録日: 2025-07-16, 公開日: 2025-07-30, 最終更新日: 2025-11-19)

主引用文献

Yao, Z.,Meng, R.,Zhou, Z.,Yu, L.,Wu, Z.,Tang, L.,Qiao, T.,Li, K.,Huang, L.,Song, D.,Fu, H.
Engineering an Imine Reductase for Enantioselective Synthesis of Atropisomeric Amides.
J.Am.Chem.Soc., 147:40616-40625, 2025

PubMed Abstract: Atropisomeric amides possess unique axial chirality arising from the rotation-restricted C-C bond and find broad application in bioactive molecules and asymmetric catalysis. However, catalytic asymmetric methods for their synthesis remain underdeveloped, with no biocatalytic approaches reported. Herein, we report the first efficient biocatalytic strategy for the atroposelective synthesis of atropisomeric amides via dynamic kinetic resolution using engineered imine reductases (IREDs). Structure-guided engineering of an IRED from provided a quadruple mutant (IRED-68-M4) capable of catalyzing the stereoconvergent synthesis of diverse napthamides and benzamides in high yields and excellent enantioselectivities (up to 98% yield, >99:1 er). Gram-scale synthesis of an axially chiral napthamide was also demonstrated. Moreover, protein X-ray crystallography and molecular modeling studies revealed the structural basis of the enhanced catalytic performance of the IRED-68-M4 variant.

PubMed: 41140043
DOI: 10.1021/jacs.5c12724

実験手法

X-RAY DIFFRACTION (2.68 Å)