5OJL

Imine Reductase from Aspergillus terreus in complex with NADPH4 and dibenz[c,e]azepine

5OJL の概要

• エントリーDOI: 10.2210/pdb5ojl/pdb
• 分子名称: Imine reductase, 5-methyl-7~{H}-benzo[d][2]benzazepine, 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE, ... (4 entities in total)
• 機能のキーワード: nadph, imine reductase, reductive aminase, oxidoreductase
• 由来する生物種: Aspergillus terreus
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 31710.79

構造登録者

Sharma, M.,Grogan, G. (登録日: 2017-07-21, 公開日: 2018-05-30, 最終更新日: 2024-01-17)

主引用文献

France, S.P.,Aleku, G.A.,Sharma, M.,Mangas-Sanchez, J.,Howard, R.M.,Steflik, J.,Kumar, R.,Adams, R.W.,Slabu, I.,Crook, R.,Grogan, G.,Wallace, T.W.,Turner, N.J.
Biocatalytic Routes to Enantiomerically Enriched Dibenz[c,e]azepines.
Angew. Chem. Int. Ed. Engl., 56:15589-15593, 2017

PubMed Abstract: Biocatalytic retrosynthetic analysis of dibenz[c,e]azepines has highlighted the use of imine reductase (IRED) and ω-transaminase (ω-TA) biocatalysts to establish the key stereocentres of these molecules. Several enantiocomplementary IREDs were identified for the synthesis of (R)- and (S)-5-methyl-6,7-dihydro-5H-dibenz[c,e]azepine with excellent enantioselectivity, by reduction of the parent imines. Crystallographic evidence suggests that IREDs may be able to bind one conformer of the imine substrate such that, upon reduction, the major product conformer is generated directly. ω-TA biocatalysts were also successfully employed for the production of enantiopure 1-(2-bromophenyl)ethan-1-amine, thus enabling an orthogonal route for the installation of chirality into dibenz[c,e]azepine framework.

PubMed: 29024400
DOI: 10.1002/anie.201708453

実験手法

X-RAY DIFFRACTION (1.56 Å)