7PNA

Evolved unspecific peroxygenase with A77L mutation in complex with 12-methoxylauric acid

7PNA の概要

• エントリーDOI: 10.2210/pdb7pna/pdb
• 関連するPDBエントリー: 5OXU 7PN4 7PN5 7PN6 7PN7 7PN8 7PN9
• 分子名称: Aromatic peroxygenase, PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, ... (8 entities in total)
• 機能のキーワード: 12-methoxylauric acid complex, peroxygenase, peroxidase, oxidoreductase
• 由来する生物種: Agrocybe aegerita (Black poplar mushroom, Agaricus aegerita)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 38097.61

構造登録者

Fernandez-Garcia, A.,Sanz-Aparicio, J. (登録日: 2021-09-06, 公開日: 2023-01-25, 最終更新日: 2024-11-13)

主引用文献

Gomez de Santos, P.,Gonzalez-Benjumea, A.,Fernandez-Garcia, A.,Aranda, C.,Wu, Y.,But, A.,Molina-Espeja, P.,Mate, D.M.,Gonzalez-Perez, D.,Zhang, W.,Kiebist, J.,Scheibner, K.,Hofrichter, M.,Swiderek, K.,Moliner, V.,Sanz-Aparicio, J.,Hollmann, F.,Gutierrez, A.,Alcalde, M.
Engineering a Highly Regioselective Fungal Peroxygenase for the Synthesis of Hydroxy Fatty Acids.
Angew.Chem.Int.Ed.Engl., 62:e202217372-e202217372, 2023

PubMed Abstract: The hydroxylation of fatty acids is an appealing reaction in synthetic chemistry, although the lack of selective catalysts hampers its industrial implementation. In this study, we have engineered a highly regioselective fungal peroxygenase for the ω-1 hydroxylation of fatty acids with quenched stepwise over-oxidation. One single mutation near the Phe catalytic tripod narrowed the heme cavity, promoting a dramatic shift toward subterminal hydroxylation with a drop in the over-oxidation activity. While crystallographic soaking experiments and molecular dynamic simulations shed light on this unique oxidation pattern, the selective biocatalyst was produced by Pichia pastoris at 0.4 g L in a fed-batch bioreactor and used in the preparative synthesis of 1.4 g of (ω-1)-hydroxytetradecanoic acid with 95 % regioselectivity and 83 % ee for the S enantiomer.

PubMed: 36583658
DOI: 10.1002/anie.202217372

実験手法

X-RAY DIFFRACTION (1.9 Å)