000911690 001__ 911690
000911690 005__ 20221205062414.0
000911690 020__ $$a978-3-95806-646-5
000911690 037__ $$aFZJ-2022-04944
000911690 1001_ $$0P:(DE-Juel1)176968$$aChiariello, Gabriella$$b0$$eCorresponding author
000911690 1112_ $$aNIC Symposium$$cJülich$$d2022-09-29 - 2022-09-30$$wGermany
000911690 245__ $$aMolecular Origin of the Unusual Proton/Fluoride Stoichiometry of CLC-Type Fluoride Transporters
000911690 260__ $$aJülich$$bForschungszentrum Jülich GmbH Zentralbibliothek, Verlag$$c2022
000911690 29510 $$aNIC Symposium 2022 Proceedings
000911690 300__ $$a189-198
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000911690 4900_ $$aPublication Series of the John von Neumann Institute for Computing (NIC) NIC Series 51$$v450
000911690 520__ $$aFluoride (F–) is present in natural water sources at concentrations that are toxic to unicellular organisms. Thus, prokaryotes have evolved export transporters for this anion to ensure their survival. One such group of fluoride transporters are the F−/H+ exchangers belonging to the CLC family (CLCF s). The X-ray structure of the Enterococcus casseliflavus CLCF (CLCF -eca) contains a glutamate (E318) in the central anion-binding site, which is absent in the conventional CLCs and has been suggested as one of the determinants enabling fluoride transport. Here we use classical and subnanosecond QM/MM metadynamics simulations to investigate the molecular basis of the 1:1 proton:fluoride stoichiometry in CLCF -eca. The proton release mechanism relies on the formation of the E318-F-E118 triad, stabilised by a complex H-bond network in which both glutamates interact with F−. The interplay between the two glutamates enables protonation of fluoride and proton release as HF into the intracellular solution. Our results demonstrate how glutamate insertion into the central anion-binding site of CLCF-eca permits F− release coupled to H+ inward movement, resulting in effective and selective F− transport.
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000911690 7001_ $$0P:(DE-Juel1)169976$$aAlfonso-Prieto, Mercedes$$b1$$ufzj
000911690 7001_ $$0P:(DE-Juel1)146009$$aIppoliti, Emiliano$$b2$$ufzj
000911690 773__ $$p189-198$$v450
000911690 8564_ $$uhttp://hdl.handle.net/2128/31840
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000911690 9141_ $$y2022
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000911690 920__ $$lyes
000911690 9201_ $$0I:(DE-Juel1)IAS-5-20120330$$kIAS-5$$lComputational Biomedicine$$x0
000911690 9201_ $$0I:(DE-Juel1)INM-9-20140121$$kINM-9$$lComputational Biomedicine$$x1
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