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7PNA

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

Summary for 7PNA
Entry DOI10.2210/pdb7pna/pdb
Related5OXU 7PN4 7PN5 7PN6 7PN7 7PN8 7PN9
DescriptorAromatic peroxygenase, PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, ... (8 entities in total)
Functional Keywords12-methoxylauric acid complex, peroxygenase, peroxidase, oxidoreductase
Biological sourceAgrocybe aegerita (Black poplar mushroom, Agaricus aegerita)
Total number of polymer chains1
Total formula weight38097.61
Authors
Fernandez-Garcia, A.,Sanz-Aparicio, J. (deposition date: 2021-09-06, release date: 2023-01-25, Last modification date: 2024-11-13)
Primary citationGomez 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
Cited by
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
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (1.9 Å)
Structure validation

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PDB entries from 2024-11-13

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