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@ARTICLE{Zhang:1010678,
      author       = {Zhang, Jin and Song, Dan and Schackert, Florian Karl and
                      Li, Juan and Xiang, Shengqi and Tian, Changlin and Gong,
                      Weimin and Carloni, Paolo and Alfonso-Prieto, Mercedes and
                      Shi, Chaowei},
      title        = {{F}luoride permeation mechanism of the {F}luc channel in
                      liposomes revealed by solid-state {NMR}},
      journal      = {Science advances},
      volume       = {9},
      number       = {34},
      issn         = {2375-2548},
      address      = {Washington, DC [u.a.]},
      publisher    = {Assoc.},
      reportid     = {FZJ-2023-03186},
      pages        = {eadg9709},
      year         = {2023},
      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.},
      cin          = {IAS-5 / INM-9},
      ddc          = {500},
      cid          = {I:(DE-Juel1)IAS-5-20120330 / I:(DE-Juel1)INM-9-20140121},
      pnm          = {5241 - Molecular Information Processing in Cellular Systems
                      (POF4-524) / DFG project 291198853 - FOR 2518: Funktionale
                      Dynamik von Ionenkanälen und Transportern - DynIon -
                      (291198853) / DFG project 329460521 - Protonentransfer und
                      Substraterkennung in SLC17-Transportern (329460521)},
      pid          = {G:(DE-HGF)POF4-5241 / G:(GEPRIS)291198853 /
                      G:(GEPRIS)329460521},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {37611110},
      UT           = {WOS:001053144500018},
      doi          = {10.1126/sciadv.adg9709},
      url          = {https://juser.fz-juelich.de/record/1010678},
}