Journal Article

FZJ-2023-03186

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Fluoride permeation mechanism of the Fluc channel in liposomes revealed by solid-state NMR

Zhang, J. ; Song, D. ; Schackert, F. K.FZJ* ; Li, J. ; Xiang, S. ; Tian, C. ; Gong, W. ; Carloni, P.FZJ* ; Alfonso-Prieto, M.FZJ* ; Shi, C. (Corresponding author)

2023
Assoc. Washington, DC [u.a.]

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Please use a persistent id in citations: doi:10.1126/sciadv.adg9709  doi:10.34734/FZJ-2023-03186

Abstract: Solid-state nuclear magnetic resonance (ssNMR) methods can probe the motions of membrane proteins in liposomes at the atomic level and propel the understanding of biomolecular processes for which static structures cannot provide a satisfactory description. In this work, we report our study on the fluoride channel Fluc-Ec1 in phospholipid bilayers based on ssNMR and molecular dynamics simulations. Previously unidentified fluoride binding sites in the aqueous vestibules were experimentally verified by 19F-detected ssNMR. One of the two fluoride binding sites in the polar track was identified as a water molecule by 1H-detected ssNMR. Meanwhile, a dynamic hotspot at loop 1 was observed by comparing the spectra of wild-type Fluc-Ec1 in variant buffer conditions or with its mutants. Therefore, we propose that fluoride conduction in the Fluc channel occurs via a “water-mediated knock-on” permeation mechanism and that loop 1 is a key molecular determinant for channel gating.

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Contributing Institute(s):

1. Computational Biomedicine (IAS-5)
2. Computational Biomedicine (INM-9)

Research Program(s):

1. 5241 - Molecular Information Processing in Cellular Systems (POF4-524) (POF4-524)
2. DFG project 291198853 - FOR 2518: Funktionale Dynamik von Ionenkanälen und Transportern - DynIon - (291198853) (291198853)
3. DFG project 329460521 - Protonentransfer und Substraterkennung in SLC17-Transportern (329460521) (329460521)

Appears in the scientific report 2023

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