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000892901 1001_ $$0P:(DE-HGF)0$$aChiariello, Maria Gabriella$$b0$$eCorresponding author
000892901 245__ $$aMechanisms Underlying Proton Release in CLC-type F – /H + Antiporters
000892901 260__ $$aWashington, DC$$bACS$$c2021
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000892901 500__ $$aFunded by Deutsche Forschungsgemeinschaft via the Research Unit FOR2518 “Functional Dynamics of Ion Channels and Transporters − DynIon”, project P6.
000892901 520__ $$aThe 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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000892901 536__ $$0G:(GEPRIS)291198853$$aDFG project 291198853 - FOR 2518: Funktionale Dynamik von Ionenkanälen und Transportern - DynIon - $$c291198853$$x1
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000892901 7001_ $$0P:(DE-Juel1)169976$$aAlfonso-Prieto, Mercedes$$b1
000892901 7001_ $$0P:(DE-Juel1)146009$$aIppoliti, Emiliano$$b2
000892901 7001_ $$0P:(DE-Juel1)136837$$aFahlke, Christoph$$b3$$eCorresponding author
000892901 7001_ $$0P:(DE-Juel1)145614$$aCarloni, Paolo$$b4$$eCorresponding author
000892901 773__ $$0PERI:(DE-600)2522838-9$$a10.1021/acs.jpclett.1c00361$$gVol. 12, no. 18, p. 4415 - 4420$$n18$$p4415 - 4420$$tThe journal of physical chemistry letters$$v12$$x1948-7185$$y2021
000892901 8564_ $$uhttps://juser.fz-juelich.de/record/892901/files/acs.jpclett.1c00361.pdf$$yRestricted
000892901 8564_ $$uhttps://juser.fz-juelich.de/record/892901/files/Chiariello_JPCLett_2021_accepted.pdf$$yPublished on 2021-05-05. Available in OpenAccess from 2022-05-05.
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