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    UbiD domain dynamics underpins aromatic decarboxylation

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    Authors
    Marshall, Stephen A.; orcid: 0000-0001-7678-4989; email: stephen.marshall@chem.ox.ac.uk
    Payne, Karl A. P.; orcid: 0000-0002-6331-6374
    Fisher, Karl; orcid: 0000-0003-3539-8939
    Titchiner, Gabriel R.; orcid: 0000-0002-6378-9884
    Levy, Colin
    Hay, Sam; orcid: 0000-0003-3274-0938
    Leys, David; orcid: 0000-0003-4845-8443; email: david.leys@manchester.ac.uk
    Publication Date
    2021-08-20
    Submitted date
    2020-12-03
    
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    Abstract
    Abstract: The widespread UbiD enzyme family utilises the prFMN cofactor to achieve reversible decarboxylation of acrylic and (hetero)aromatic compounds. The reaction with acrylic compounds based on reversible 1,3-dipolar cycloaddition between substrate and prFMN occurs within the confines of the active site. In contrast, during aromatic acid decarboxylation, substantial rearrangement of the substrate aromatic moiety associated with covalent catalysis presents a molecular dynamic challenge. Here we determine the crystal structures of the multi-subunit vanillic acid decarboxylase VdcCD. We demonstrate that the small VdcD subunit acts as an allosteric activator of the UbiD-like VdcC. Comparison of distinct VdcCD structures reveals domain motion of the prFMN-binding domain directly affects active site architecture. Docking of substrate and prFMN-adduct species reveals active site reorganisation coupled to domain motion supports rearrangement of the substrate aromatic moiety. Together with kinetic solvent viscosity effects, this establishes prFMN covalent catalysis of aromatic (de)carboxylation is afforded by UbiD dynamics.
    Citation
    Nature Communications, volume 12, issue 1, page 5065
    Publisher
    Nature Publishing Group UK
    URI
    http://hdl.handle.net/10034/625639
    Type
    article
    Description
    From Springer Nature via Jisc Publications Router
    History: received 2020-12-03, accepted 2021-07-20, registration 2021-08-03, pub-electronic 2021-08-20, online 2021-08-20, collection 2021-12
    Publication status: Published
    Funder: EC | EU Framework Programme for Research and Innovation H2020 | H2020 Priority Excellent Science | H2020 European Research Council (H2020 Excellent Science - European Research Council); doi: https://doi.org/10.13039/100010663; Grant(s): 695013
    Funder: RCUK | Biotechnology and Biological Sciences Research Council (BBSRC); doi: https://doi.org/10.13039/501100000268; Grant(s): BB/P000622/1
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