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Coordinated conformational changes in P450 decarboxylases enable hydrocarbons production from renewable feedstocks

Author

Listed:
  • Wesley Cardoso Generoso

    (Brazilian Center for Research in Energy and Materials)

  • Alana Helen Santana Alvarenga

    (Brazilian Center for Research in Energy and Materials)

  • Isabelle Taira Simões

    (Brazilian Center for Research in Energy and Materials)

  • Renan Yuji Miyamoto

    (Brazilian Center for Research in Energy and Materials)

  • Ricardo Rodrigues de Melo

    (Brazilian Center for Research in Energy and Materials)

  • Ederson Paulo Xavier Guilherme

    (Brazilian Center for Research in Energy and Materials)

  • Fernanda Mandelli

    (Brazilian Center for Research in Energy and Materials)

  • Clelton Aparecido Santos

    (Brazilian Center for Research in Energy and Materials)

  • Rafaela Prata

    (Brazilian Center for Research in Energy and Materials)

  • Camila Ramos dos Santos

    (Brazilian Center for Research in Energy and Materials)

  • Felippe Mariano Colombari

    (Brazilian Center for Research in Energy and Materials)

  • Mariana Abrahão Bueno Morais

    (Brazilian Center for Research in Energy and Materials)

  • Rodrigo Pimentel Fernandes

    (Sinochem Petróleo Brasil Ltda)

  • Gabriela Felix Persinoti

    (Brazilian Center for Research in Energy and Materials)

  • Mario Tyago Murakami

    (Brazilian Center for Research in Energy and Materials)

  • Leticia Maria Zanphorlin

    (Brazilian Center for Research in Energy and Materials)

Abstract

Fatty acid peroxygenases have emerged as promising biocatalysts for hydrocarbon biosynthesis due to their ability to perform C-C scission, producing olefins - key building blocks for sustainable materials and fuels. These enzymes operate through non-canonical and complex mechanisms that yield a bifurcated chemoselectivity between hydroxylation and decarboxylation. In this study, we elucidate structural features in P450 decarboxylases that enable the catalysis of unsaturated substrates, expanding the mechanistic pathways for decarboxylation reaction. Combining X-ray crystallography, molecular dynamics simulations, and machine learning, we have identified intricate molecular rearrangements within the active site that enable the Cβ atom of the substrate to approach the heme iron, thereby promoting oleate decarboxylation. Furthermore, we demonstrate that the absence of the aromatic residue in the Phe-His-Arg triad preserves chemoselectivity for alkenes, providing a distinct perspective on the molecular determinants of decarboxylation activity. Ultimately, these findings enable the sustainable production of biohydrocarbons from industrial feedstocks.

Suggested Citation

  • Wesley Cardoso Generoso & Alana Helen Santana Alvarenga & Isabelle Taira Simões & Renan Yuji Miyamoto & Ricardo Rodrigues de Melo & Ederson Paulo Xavier Guilherme & Fernanda Mandelli & Clelton Apareci, 2025. "Coordinated conformational changes in P450 decarboxylases enable hydrocarbons production from renewable feedstocks," Nature Communications, Nature, vol. 16(1), pages 1-13, December.
  • Handle: RePEc:nat:natcom:v:16:y:2025:i:1:d:10.1038_s41467-025-56256-4
    DOI: 10.1038/s41467-025-56256-4
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    References listed on IDEAS

    as
    1. Shuke Wu & Yi Zhou & Daniel Gerngross & Markus Jeschek & Thomas R. Ward, 2019. "Chemo-enzymatic cascades to produce cycloalkenes from bio-based resources," Nature Communications, Nature, vol. 10(1), pages 1-10, December.
    2. Yongjin J. Zhou & Nicolaas A. Buijs & Zhiwei Zhu & Jiufu Qin & Verena Siewers & Jens Nielsen, 2016. "Production of fatty acid-derived oleochemicals and biofuels by synthetic yeast cell factories," Nature Communications, Nature, vol. 7(1), pages 1-9, September.
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