Please use this identifier to cite or link to this item: doi:10.22028/D291-28969
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Title: Energetics and mechanism of anion permeation across formate-nitrite transporters
Author(s): Atkovska, Kalina
Hub, Jochen Sebastian
Language: English
Title: Scientific reports
Volume: 7
Issue: 1
Publisher/Platform: Springer Nature
Year of Publication: 2017
Publikation type: Journal Article
Abstract: Formate-nitrite transporters (FNTs) facilitate the translocation of monovalent polyatomic anions, such as formate and nitrite, across biological membranes. FNTs are widely distributed among pathogenic bacteria and eukaryotic parasites, but they lack human homologues, making them attractive drug targets. The mechanisms and energetics involved in anion permeation across the FNTs have remained largely unclear. Both, channel and transporter mode of function have been proposed, with strong indication of proton coupling to the permeation process. We combine molecular dynamics simulations, quantum mechanical calculations, and pK a calculations, to compute the energetics of the complete permeation cycle of an FNT. We find that anions as such, are not able to traverse the FNT pore. Instead, anion binding into the pore is energetically coupled to protonation of a centrally located histidine. In turn, the histidine can protonate the permeating anion, thereby enabling its release. Such mechanism can accommodate the functional diversity among the FNTs, as it may facilitate both, export and import of substrates, with or without proton co-transport. The mechanism excludes proton leakage via the Grotthuss mechanism, and it rationalises the selectivity for weak acids.
DOI of the first publication: 10.1038/s41598-017-11437-0
Link to this record: hdl:20.500.11880/27791
http://dx.doi.org/10.22028/D291-28969
ISSN: 2045-2322
Date of registration: 17-Sep-2019
Faculty: NT - Naturwissenschaftlich- Technische Fakultät
Department: NT - Physik
Professorship: NT - Prof. Dr. Jochen Hub
Collections:UniBib – Die Universitätsbibliographie

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