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@ARTICLE{Chiariello:892901,
      author       = {Chiariello, Maria Gabriella and Alfonso-Prieto, Mercedes
                      and Ippoliti, Emiliano and Fahlke, Christoph and Carloni,
                      Paolo},
      title        = {{M}echanisms {U}nderlying {P}roton {R}elease in {CLC}-type
                      {F} – /{H} + {A}ntiporters},
      journal      = {The journal of physical chemistry letters},
      volume       = {12},
      number       = {18},
      issn         = {1948-7185},
      address      = {Washington, DC},
      publisher    = {ACS},
      reportid     = {FZJ-2021-02425},
      pages        = {4415 - 4420},
      year         = {2021},
      note         = {Funded by Deutsche Forschungsgemeinschaft via the Research
                      Unit FOR2518 “Functional Dynamics of Ion Channels and
                      Transporters − DynIon”, project P6.},
      abstract     = {The CLC family of anion channels and transporters includes
                      Cl–/H+ exchangers (blocked by F–) and F–/H+ exchangers
                      (or CLCFs). CLCFs contain a glutamate (E318) in the central
                      anion-binding site that is absent in CLC Cl–/H+
                      exchangers. The X-ray structure of the protein from
                      Enterococcus casseliflavus (CLCF-eca) shows that E318
                      tightly binds to F– when the gating glutamate (E118;
                      highly conserved in the CLC family) faces the extracellular
                      medium. Here, we use classical and DFT-based QM/MM
                      metadynamics simulations to investigate proton transfer and
                      release by CLCF-eca. After up to down movement of protonated
                      E118, both glutamates combine with F– to form a triad,
                      from which protons and F– anions are released as HF. Our
                      results illustrate how glutamate insertion into the central
                      anion-binding site of CLCF-eca permits the release of H+ to
                      the cytosol as HF, thus enabling a net 1:1 F–/H+
                      stoichiometry.},
      cin          = {IAS-5 / INM-9 / IBI-1 / INM-11 / JARA-HPC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-5-20120330 / I:(DE-Juel1)INM-9-20140121 /
                      I:(DE-Juel1)IBI-1-20200312 / I:(DE-Juel1)INM-11-20170113 /
                      $I:(DE-82)080012_20140620$},
      pnm          = {524 - Molecular and Cellular Information Processing
                      (POF4-524) / DFG project 291198853 - FOR 2518: Funktionale
                      Dynamik von Ionenkanälen und Transportern - DynIon -},
      pid          = {G:(DE-HGF)POF4-524 / G:(GEPRIS)291198853},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:33950673},
      UT           = {WOS:000651787900012},
      doi          = {10.1021/acs.jpclett.1c00361},
      url          = {https://juser.fz-juelich.de/record/892901},
}