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    Computational modelling of the binding of arachidonic acid to the human monooxygenase CYP2J2

    Proietti, G and Abelak, K.K. and Bishop-Bailey, D. and Macchiarulo, A. and Nobeli, Irene (2016) Computational modelling of the binding of arachidonic acid to the human monooxygenase CYP2J2. Journal of Molecular Modeling 22 (11), p. 279. ISSN 1610-2940.

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    An experimentally determined structure for human CYP2J2—a member of the cytochrome P450 family with significant and diverse roles across a number of tissues—does not yet exist. Our understanding of how CYP2J2 accommodates its cognate substrates and how it might be inhibited by other ligands thus relies on our ability to computationally predict such interactions using modelling techniques. In this study we present a computational investigation of the binding of arachidonic acid (AA) to CYP2J2 using homology modelling, induced fit docking (IFD) and molecular dynamics (MD) simulations. Our study reveals a catalytically competent binding mode for AA that is distinct from a recently published study that followed a different computational pipeline. Our proposed binding mode for AA is supported by crystal structures of complexes of related enzymes to inhibitors, and evolutionary conservation of a residue whose role appears essential for placing AA in the right site for catalysis.


    Item Type: Article
    Additional Information: The final publication is available at Springer via the link above.
    Keyword(s) / Subject(s): CYP2J2, Arachidonic Acid, Homology Model, Induced Fit Docking, Molecular Dynamics
    School: Birkbeck Faculties and Schools > Faculty of Science > School of Natural Sciences
    Depositing User: Irene Nobeli
    Date Deposited: 29 Nov 2016 11:38
    Last Modified: 02 Aug 2023 17:26


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