An extended N-H bond, driven by a conserved second-order interaction, orients the flavin N5 orbital in cholesterol oxidase
Identifieur interne : 001196 ( Main/Exploration ); précédent : 001195; suivant : 001197An extended N-H bond, driven by a conserved second-order interaction, orients the flavin N5 orbital in cholesterol oxidase
Auteurs : Emily Golden [Australie] ; Li-Juan Yu [Australie] ; Flora Meilleur [États-Unis] ; Matthew P. Blakeley [France] ; Anthony P. Duff [Australie] ; Amir Karton [Australie] ; Alice Vrielink [Australie]Source :
- Scientific Reports [ 2045-2322 ] ; 2017.
Abstract
The protein microenvironment surrounding the flavin cofactor in flavoenzymes is key to the efficiency and diversity of reactions catalysed by this class of enzymes. X-ray diffraction structures of oxidoreductase flavoenzymes have revealed recurrent features which facilitate catalysis, such as a hydrogen bond between a main chain nitrogen atom and the flavin redox center (N5). A neutron diffraction study of cholesterol oxidase has revealed an unusual elongated main chain nitrogen to hydrogen bond distance positioning the hydrogen atom towards the flavin N5 reactive center. Investigation of the structural features which could cause such an unusual occurrence revealed a positively charged lysine side chain, conserved in other flavin mediated oxidoreductases, in a second shell away from the FAD cofactor acting to polarize the peptide bond through interaction with the carbonyl oxygen atom. Double-hybrid density functional theory calculations confirm that this electrostatic arrangement affects the N-H bond length in the region of the flavin reactive center. We propose a novel second-order partial-charge interaction network which enables the correct orientation of the hydride receiving orbital of N5. The implications of these observations for flavin mediated redox chemistry are discussed.
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DOI: 10.1038/srep40517
PubMed: 28098177
PubMed Central: 5241826
Affiliations:
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Blakeley</name><affiliation wicri:level="1"><nlm:aff id="a4"><institution>Institut Laue-Langevin, 71 Avenue des Martyrs</institution>, Grenoble, 38000,<country>France</country></nlm:aff><country xml:lang="fr">France</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Duff, Anthony P" sort="Duff, Anthony P" uniqKey="Duff A" first="Anthony P." last="Duff">Anthony P. Duff</name><affiliation wicri:level="1"><nlm:aff id="a5"><institution>Bragg Institute, Australian Nuclear Science and Technology Organisation, Lucas Heights NSW</institution>, 2234,<country>Australia</country></nlm:aff><country xml:lang="fr">Australie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Karton, Amir" sort="Karton, Amir" uniqKey="Karton A" first="Amir" last="Karton">Amir Karton</name><affiliation wicri:level="1"><nlm:aff id="a1"><institution>School of Chemistry and Biochemistry, University of Western Australia</institution>, Crawley, Western Australia, 6009<country>Australia</country></nlm:aff><country xml:lang="fr">Australie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Vrielink, Alice" sort="Vrielink, Alice" uniqKey="Vrielink A" first="Alice" last="Vrielink">Alice Vrielink</name><affiliation wicri:level="1"><nlm:aff id="a1"><institution>School of Chemistry and Biochemistry, University of Western Australia</institution>, Crawley, Western Australia, 6009<country>Australia</country></nlm:aff><country xml:lang="fr">Australie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author></analytic><series><title level="j">Scientific Reports</title><idno type="eISSN">2045-2322</idno><imprint><date when="2017">2017</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p>The protein microenvironment surrounding the flavin cofactor in flavoenzymes is key to the efficiency and diversity of reactions catalysed by this class of enzymes. X-ray diffraction structures of oxidoreductase flavoenzymes have revealed recurrent features which facilitate catalysis, such as a hydrogen bond between a main chain nitrogen atom and the flavin redox center (N5). A neutron diffraction study of cholesterol oxidase has revealed an unusual elongated main chain nitrogen to hydrogen bond distance positioning the hydrogen atom towards the flavin N5 reactive center. Investigation of the structural features which could cause such an unusual occurrence revealed a positively charged lysine side chain, conserved in other flavin mediated oxidoreductases, in a second shell away from the FAD cofactor acting to polarize the peptide bond through interaction with the carbonyl oxygen atom. Double-hybrid density functional theory calculations confirm that this electrostatic arrangement affects the N-H bond length in the region of the flavin reactive center. We propose a novel second-order partial-charge interaction network which enables the correct orientation of the hydride receiving orbital of N5. The implications of these observations for flavin mediated redox chemistry are discussed.</p></div></front><back><div1 type="bibliography"><listBibl><biblStruct><analytic><author><name sortKey="Becvar, J E" uniqKey="Becvar J">J. E. Becvar</name></author><author><name sortKey="Hastings, J W" uniqKey="Hastings J">J. W. Hastings</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Kuhlbrandt, W" uniqKey="Kuhlbrandt W">W. Kuhlbrandt</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Weber, S" uniqKey="Weber S">S. Weber</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Natarajan, S K" uniqKey="Natarajan S">S. K. Natarajan</name></author><author><name sortKey="Becker, D F" uniqKey="Becker D">D. F. 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Johnson</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Grimme, S" uniqKey="Grimme S">S. Grimme</name></author><author><name sortKey="Ehrlich, S" uniqKey="Ehrlich S">S. Ehrlich</name></author><author><name sortKey="Goerigk, L" uniqKey="Goerigk L">L. Goerigk</name></author></analytic></biblStruct></listBibl></div1></back></TEI><affiliations><list><country><li>Australie</li><li>France</li><li>États-Unis</li></country></list><tree><country name="Australie"><noRegion><name sortKey="Golden, Emily" sort="Golden, Emily" uniqKey="Golden E" first="Emily" last="Golden">Emily Golden</name></noRegion><name sortKey="Duff, Anthony P" sort="Duff, Anthony P" uniqKey="Duff A" first="Anthony P." last="Duff">Anthony P. Duff</name><name sortKey="Karton, Amir" sort="Karton, Amir" uniqKey="Karton A" first="Amir" last="Karton">Amir Karton</name><name sortKey="Vrielink, Alice" sort="Vrielink, Alice" uniqKey="Vrielink A" first="Alice" last="Vrielink">Alice Vrielink</name><name sortKey="Yu, Li Juan" sort="Yu, Li Juan" uniqKey="Yu L" first="Li-Juan" last="Yu">Li-Juan Yu</name></country><country name="États-Unis"><noRegion><name sortKey="Meilleur, Flora" sort="Meilleur, Flora" uniqKey="Meilleur F" first="Flora" last="Meilleur">Flora Meilleur</name></noRegion><name sortKey="Meilleur, Flora" sort="Meilleur, Flora" uniqKey="Meilleur F" first="Flora" last="Meilleur">Flora Meilleur</name></country><country name="France"><noRegion><name sortKey="Blakeley, Matthew P" sort="Blakeley, Matthew P" uniqKey="Blakeley M" first="Matthew P." last="Blakeley">Matthew P. Blakeley</name></noRegion></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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