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@ARTICLE{Chiariello:884077,
      author       = {Chiariello, Maria Gabriella and Bolnykh, Viacheslav and
                      Ippoliti, Emiliano and Meloni, Simone and Olsen, Jógvan
                      Magnus Haugaard and Beck, Thomas and Rothlisberger, Ursula
                      and Fahlke, Christoph and Carloni, Paolo},
      title        = {{M}olecular {B}asis of {CLC} {A}ntiporter {I}nhibition by
                      {F}luoride},
      journal      = {Journal of the American Chemical Society},
      volume       = {142},
      number       = {16},
      issn         = {1520-5126},
      address      = {Washington, DC},
      publisher    = {American Chemical Society},
      reportid     = {FZJ-2020-03078},
      pages        = {7254 - 7258},
      year         = {2020},
      abstract     = {CLC channels and transporters conduct or transport various
                      kinds of anions, with the exception of fluoride, which acts
                      as an effective inhibitor. Here, we performed sub-nanosecond
                      DFT-based QM/MM simulations of the E. coli anion/proton
                      exchanger ClC-ec1 and observed that fluoride binds incoming
                      protons within the selectivity filter, with excess protons
                      shared with the gating glutamate E148. Depending on E148
                      conformation, the competition for the proton can involve
                      either a direct F–/E148 interaction or the modulation of
                      water molecules bridging the two anions. The direct
                      interaction locks E148 in a conformation that does not allow
                      for proton transport, and thus inhibits protein function.},
      cin          = {IAS-5 / INM-9 / IBI-1},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IAS-5-20120330 / I:(DE-Juel1)INM-9-20140121 /
                      I:(DE-Juel1)IBI-1-20200312},
      pnm          = {574 - Theory, modelling and simulation (POF3-574) / DFG
                      project 291198853 - FOR 2518: Funktionale Dynamik von
                      Ionenkanälen und Transportern - DynIon -},
      pid          = {G:(DE-HGF)POF3-574 / G:(GEPRIS)291198853},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:32233472},
      UT           = {WOS:000529156100003},
      doi          = {10.1021/jacs.9b13588},
      url          = {https://juser.fz-juelich.de/record/884077},
}