Molecular docking and linear interaction energy studies give insight to α, β-reduction of enoate groups in enzymes
Other conference contribution, 2018

Production of adipic acid from renewable sources has been gaining attention in an attempt to move from an oil-based economy to a biobased economy. Metabolic engineering allows microorganisms to produce useful chemicals using renewable resources as carbon sources. We target a theoretical metabolic pathway that relies on conversion of L-lysine to adipic acid. One of the enzymatic steps in this conversion pathway is an α, β-reduction of an unsaturated bond in an enoate moiety and no aerobic enzymes have been identified to specifically make this conversion on 6-amino-trans-2-hexenoic acid. We evaluated Escherichia coli NemA, and Saccharomyces pastorianus Oye1 (Old Yellow Enzyme 1) for their potenstial capability to carry out the desired α, β-reduction. Here, we build homology models for E. coli NemA and perform molecular docking studies of trans-2-hexenoic acid and trans-2-hexenal to the candidate enzyme models. Ligand-enzyme binding stability is assessed by molecular dynamics (MD) simulations. Additionally, linear energy calculations were used to investigate binding stability in solution environment. Here, we propose that NemA and Oye1, both belonging to the Old yellow enzyme family, have large enough catalytic pocket for accommodating enoate moieties but not enough stability to carry out the α, β-reduction. Protein engineering of both NemA and Oye1 would be necessary for these enzymes to perform the targeted reactions efficiently. The results shown in this study provides a useful insight to α, β-reduction reaction potentially crucial in bio-based production of adipic acid.


Jae Ho Shin

Chalmers, Biology and Biological Engineering, Industrial Biotechnology

Emma Skoog

Chalmers, Biology and Biological Engineering, Industrial Biotechnology

Leif Eriksson

University of Gothenburg

Lisbeth Olsson

Chalmers, Biology and Biological Engineering, Industrial Biotechnology

Valeria Mapelli

Chalmers, Biology and Biological Engineering, Industrial Biotechnology

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Subject Categories


Industrial Biotechnology

Bio Materials

Biocatalysis and Enzyme Technology

Areas of Advance

Life Science Engineering (2010-2018)

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