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000884077 1001_ $$00000-0003-1076-682X$$aChiariello, Maria Gabriella$$b0$$eCorresponding author
000884077 245__ $$aMolecular Basis of CLC Antiporter Inhibition by Fluoride
000884077 260__ $$aWashington, DC$$bAmerican Chemical Society$$c2020
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000884077 520__ $$aCLC channels and transporters conduct or transport various kinds of anions, with the exception of fluoride, which acts as an effective inhibitor. Here, we performed sub-nanosecond DFT-based QM/MM simulations of the E. coli anion/proton exchanger ClC-ec1 and observed that fluoride binds incoming protons within the selectivity filter, with excess protons shared with the gating glutamate E148. Depending on E148 conformation, the competition for the proton can involve either a direct F–/E148 interaction or the modulation of water molecules bridging the two anions. The direct interaction locks E148 in a conformation that does not allow for proton transport, and thus inhibits protein function.
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000884077 7001_ $$0P:(DE-Juel1)168432$$aBolnykh, Viacheslav$$b1$$ufzj
000884077 7001_ $$0P:(DE-Juel1)146009$$aIppoliti, Emiliano$$b2
000884077 7001_ $$0P:(DE-HGF)0$$aMeloni, Simone$$b3
000884077 7001_ $$00000-0001-7487-944X$$aOlsen, Jógvan Magnus Haugaard$$b4
000884077 7001_ $$0P:(DE-HGF)0$$aBeck, Thomas$$b5
000884077 7001_ $$00000-0002-1704-8591$$aRothlisberger, Ursula$$b6
000884077 7001_ $$0P:(DE-Juel1)136837$$aFahlke, Christoph$$b7$$eCorresponding author$$ufzj
000884077 7001_ $$0P:(DE-Juel1)145614$$aCarloni, Paolo$$b8$$eCorresponding author
000884077 773__ $$0PERI:(DE-600)1472210-0$$a10.1021/jacs.9b13588$$gVol. 142, no. 16, p. 7254 - 7258$$n16$$p7254 - 7258$$tJournal of the American Chemical Society$$v142$$x1520-5126$$y2020
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