{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Gomez de Santos P"],"funding":["Comunidad de Madrid","H2020 Food","Ministerio de Ciencia e Innovación"],"pagination":["3443-3453"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9936548"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["145(6)"],"pubmed_abstract":["The generation of enantiodivergent biocatalysts for C-H oxyfunctionalizations is ever more important in modern synthetic chemistry. Here, we have applied the FuncLib algorithm based on phylogenetic and Rosetta calculations to design a diverse repertoire of active, stable, and enantiodivergent fungal peroxygenases. 24 designs, each carrying 4-5 mutations in the catalytic core, were expressed functionally in yeast and benchmarked against characteristic model compounds. Several designs were active and stable in a range of temperature and pH, displaying unprecedented enantiodivergence, changing regioselectivity from alkyl to aromatic hydroxylation, and increasing catalytic efficiencies up to 10-fold, with 15-fold improvements in total turnover numbers over the parental enzyme. We find that thi"],"journal":["Journal of the American Chemical Society"],"pubmed_title":["Repertoire of Computationally Designed Peroxygenases for Enantiodivergent C-H Oxyfunctionalization Reactions."],"pmcid":["PMC9936548"],"funding_grant_id":["Y2018/BIO-4738-EVOCHIMERA-CM","BES-2017-080040","RIS3-S2019\\L1-274","PTQ2019-010467","PTQ2020-011037","PID 2019-106166RB-100-OXYWAVE","886567"],"pubmed_authors":["Gomez de Santos P","Mateljak I","Fleishman SJ","Hoang MD","Hollmann F","Alcalde M"],"additional_accession":[]},"is_claimable":false,"name":"Repertoire of Computationally Designed Peroxygenases for Enantiodivergent C-H Oxyfunctionalization Reactions.","description":"The generation of enantiodivergent biocatalysts for C-H oxyfunctionalizations is ever more important in modern synthetic chemistry. Here, we have applied the FuncLib algorithm based on phylogenetic and Rosetta calculations to design a diverse repertoire of active, stable, and enantiodivergent fungal peroxygenases. 24 designs, each carrying 4-5 mutations in the catalytic core, were expressed functionally in yeast and benchmarked against characteristic model compounds. Several designs were active and stable in a range of temperature and pH, displaying unprecedented enantiodivergence, changing regioselectivity from alkyl to aromatic hydroxylation, and increasing catalytic efficiencies up to 10-fold, with 15-fold improvements in total turnover numbers over the parental enzyme. We find that thi","dates":{"release":"2023-01-01T00:00:00Z","publication":"2023 Feb","modification":"2026-05-28T18:33:40.635Z","creation":"2024-11-20T17:34:34.248Z"},"accession":"S-EPMC9936548","cross_references":{"pubmed":["36689349"],"doi":["10.1021/jacs.2c11118"]}}