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    Molecular dynamics simulations of the interaction of wild type and mutant human CYP2J2 with polyunsaturated fatty acids

    Abelak, K. and Bishop-Bailey, D. and Nobeli, Irene (2019) Molecular dynamics simulations of the interaction of wild type and mutant human CYP2J2 with polyunsaturated fatty acids. BMC Research Notes 12 , p. 760. ISSN 1756-0500.

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    Objectives: The data presented here is part of a study that was aimed at characterizing the molecular mechanisms of polyunsaturated fatty acid metabolism by CYP2J2, the main cytochrome P450 enzyme active in the human cardiovasculature. This part comprises the molecular dynamics simulations of the binding of three eicosanoid substrates to wild type and mutant forms of the enzyme. These simulations were carried out with the aim of dissecting the importance of individual residues in the active site and the roles they might play in dictating the binding and catalytic specificity exhibited by CYP2J2. Data description: The data comprise: a) a new homology model of CYP2J2, b) a number of predicted low-energy complexes of CYP2J2 with arachidonic acid, docosahexaenoic acid and eicosapentaenoic acid, produced with molecular docking and c) a series of molecular dynamics simulations of the wild type and four mutants interacting with arachidonic acid as well as simulations of the wild type interacting with the two other eicosanoid ligands. The simulations may be helpful in identifying the determinants of substrate specificity of this enzyme and in unraveling the role of individual mutations on its function. They may also help guide the generation of mutants with altered substrate preferences.


    Item Type: Article
    Keyword(s) / Subject(s): CYP2J2, cytochrome P450, polyunsaturated fatty acids, molecular dynamics, homology model, docking, arachidonic acid, docosahexaenoic acid, eicosapentaenoic acid, polyunsaturated fatty acids
    School: Birkbeck Faculties and Schools > Faculty of Science > School of Natural Sciences
    Research Centres and Institutes: Bioinformatics, Bloomsbury Centre for (Closed), Structural Molecular Biology, Institute of (ISMB)
    Depositing User: Irene Nobeli
    Date Deposited: 18 Nov 2019 10:25
    Last Modified: 02 Aug 2023 17:55


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