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- W1964850594 abstract "ClC H+/Cl− exchangers are homodimers with three Cl−-binding sites within each monomer. Previous studies suggest that transport cycles are triggered by protonation of the lateral chain of a glutamate residue (E148) located in the middle of the Cl pathway. In this work, we performed ab initio density functional theory calculations using the ultra soft pseudopotential approach in order to gain insight about microscopic movements induced by H and/or Cl during transport activity. For these computations the 16 amino-acids that line the Cl pathway were spatially aligned according to the X-ray structure. We found that the orientation of the unprotonated E148 carboxy group was influenced when Cl was in close proximity. Attaching a single H to this COO− group displaced the lateral chain (with respect to the unprotonated structure) towards the extracellular side and led to the formation of a sizable hole in the entryway. When Cl was placed at 2A from the protonated COO− group (COOH) (in both intra- and extra-cellular positions) the conformational changes induced were large but two intracellular Cl induced the largest conformational change, repelling the side chain of E148 against the external channel wall. This distortion produced a pathway that had an area 2.4 times bigger than the one seen with COO− and no Cl. We anticipate that this larger pathway will allow Cl conduction easily. Our results imply that the combine actions of Cl and protonation of the E148 lateral chain are necessary to open the pore. Finally, the energy barriers that Cl faces during conduction strongly depend on structure, relative orientation, and chemical composition of the pore entryway.Supported by CONACyT grants 45928 (RG) and 79897 (JA)." @default.
- W1964850594 created "2016-06-24" @default.
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- W1964850594 date "2009-02-01" @default.
- W1964850594 modified "2023-09-26" @default.
- W1964850594 title "Ab Initio Calculations Of Structural Rearrangements and Energetic of Glutamate148 Site Chain of the Ec-ClC H+/Cl− Exchanger" @default.
- W1964850594 doi "https://doi.org/10.1016/j.bpj.2008.12.2422" @default.
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