ArticleBiophysical journal2001
Side-chain ionization states in a potassium channel.
Article in Biophysical journal, 2001. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 24 papers.
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Who cites it
24 citing papers in PubMed.
- Unraveling the mechanism of selective ion transport in hydrophobic subnanometer channels.Proceedings of the National Academy of Sciences of the United States of America · 2015Article
- Energetics of Multi-Ion Conduction Pathways in Potassium Ion Channels.Journal of chemical theory and computation · 2013Article
- Modeling and simulation of ion channels.Chemical reviews · 2012Review
- Protonation state of E71 in KcsA and its role for channel collapse and inactivation.Proceedings of the National Academy of Sciences of the United States of America · 2012Article
- Symmetry-restrained molecular dynamics simulations improve homology models of potassium channels.Proteins · 2010Article
- Proton inhibition of unitary currents of vanilloid receptors.The Journal of general physiology · 2009Article
- Conformational changes in the selectivity filter of the open-state KcsA channel: an energy minimization study.Biophysical journal · 2008Article
- The protonation state of the Glu-71/Asp-80 residues in the KcsA potassium channel: a first-principles QM/MM molecular dynamics study.Biophysical journal · 2007Article
- Channel-mediated potassium uptake in Helicobacter pylori is essential for gastric colonization.The EMBO journal · 2007Article
- Anionic phospholipid interactions with the potassium channel KcsA: simulation studies.Biophysical journal · 2006Article
- Through the channel and around the channel: Validating and comparing microscopic approaches for the evaluation of free energy profiles for ion penetration through ion channels.The journal of physical chemistry. B · 2005Article
- Lipid-protein interactions of integral membrane proteins: a comparative simulation study.Biophysical journal · 2004Article
- In silico activation of KcsA K+ channel by lateral forces applied to the C-termini of inner helices.Biophysical journal · 2004Article
- Filter flexibility and distortion in a bacterial inward rectifier K+ channel: simulation studies of KirBac1.1.Biophysical journal · 2004Article
- KcsA closed and open: modelling and simulation studies.European biophysics journal : EBJ · 2004Article
- Functional influence of the pore helix glutamate in the KcsA K+ channel.Biophysical journal · 2004Article
- Potassium channel, ions, and water: simulation studies based on the high resolution X-ray structure of KcsA.Biophysical journal · 2003Article
- Dielectric self-energy in Poisson-Boltzmann and Poisson-Nernst-Planck models of ion channels.Biophysical journal · 2003Article
- Modeling permeation energetics in the KcsA potassium channel.Biophysical journal · 2003Article
- K(+) versus Na(+) ions in a K channel selectivity filter: a simulation study.Biophysical journal · 2002Article
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
KcsA is a bacterial K+ channel that is gated by pH. Continuum dielectric calculations on the crystal structure of the channel protein embedded in a low dielectric slab suggest that side chains E71 and D80 of each subunit, which lie adjacent to the selectivity filter region of the channel, form a proton-sharing pair in which E71 is neutral (protonated) and D80 is negatively charged at pH 7. When K+ ions are introduced into the system at their crystallographic positions the pattern of proton sharing is altered. The largest perturbation is for a K+ ion at site S3, i.e., interacting with the carbonyls of T75 and V76. The presence of multiple K+ ions in the filter increases the probability of E71 being ionized and of D80 remaining neutral (i.e., protonated). The ionization states of the protein side chains influence the potential energy profile experienced by a K+ ion as it is translated along the pore axis. In particular, the ionization state of the E71-D80 proton-sharing pair modulates the shape of the potential profile in the vicinity of the selectivity filter. Such reciprocal effects of ion occupancy on side-chain ionization states, and of side-chain ionization states on ion potential energy profiles will complicate molecular dynamics simulations and related studies designed to calculate ion permeation energetics.
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