Hauptseite > Publikationsdatenbank > Mechanisms Underlying Proton Release in CLC-type F – /H + Antiporters > print

001     892901
005     20240625095127.0
024 7 _ |a 10.1021/acs.jpclett.1c00361
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037 _ _ |a FZJ-2021-02425
082 _ _ |a 530
100 1 _ |a Chiariello, Maria Gabriella
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|e Corresponding author
245 _ _ |a Mechanisms Underlying Proton Release in CLC-type F – /H + Antiporters
260 _ _ |a Washington, DC
|c 2021
|b ACS
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500 _ _ |a Funded by Deutsche Forschungsgemeinschaft via the Research Unit FOR2518 “Functional Dynamics of Ion Channels and Transporters − DynIon”, project P6.
520 _ _ |a 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.
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536 _ _ |a DFG project 291198853 - FOR 2518: Funktionale Dynamik von Ionenkanälen und Transportern - DynIon -
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700 1 _ |a Alfonso-Prieto, Mercedes
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700 1 _ |a Ippoliti, Emiliano
|0 P:(DE-Juel1)146009
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700 1 _ |a Fahlke, Christoph
|0 P:(DE-Juel1)136837
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|e Corresponding author
700 1 _ |a Carloni, Paolo
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773 _ _ |a 10.1021/acs.jpclett.1c00361
|g Vol. 12, no. 18, p. 4415 - 4420
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|p 4415 - 4420
|t The journal of physical chemistry letters
|v 12
|y 2021
|x 1948-7185
856 4 _ |u https://juser.fz-juelich.de/record/892901/files/acs.jpclett.1c00361.pdf
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856 4 _ |y Published on 2021-05-05. Available in OpenAccess from 2022-05-05.
|u https://juser.fz-juelich.de/record/892901/files/Chiariello_JPCLett_2021_accepted.pdf
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