ArticleBiophysical journal2003
Potassium channel, ions, and water: simulation studies based on the high resolution X-ray structure of KcsA.
Article in Biophysical journal, 2003. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 33 papers.
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Who cites it
33 citing papers in PubMed.
- The crucial decade that ion channels were proven to exist : The vision of Bertil Hille and Clay Armstrong and how it came through.Pflugers Archiv : European journal of physiology · 2025Review
- Do selectivity filter carbonyls in KJournal of structural biology: X · 2024Article
- Conduction and Gating Properties of the TRAAK Channel from Molecular Dynamics Simulations with Different Force Fields.Journal of chemical information and modeling · 2020Article
- Conduction through a narrow inward-rectifier KThe Journal of general physiology · 2019Article
- Anomalous X-ray diffraction studies of ion transport in KNature communications · 2018Article
- Structural Heterogeneity of CNGA1 Channels Revealed by Electrophysiology and Single-Molecule Force Spectroscopy.ACS omega · 2016Article
- The Molecular Mechanism of Opening the Helix Bundle Crossing (HBC) Gate of a Kir Channel.Scientific reports · 2016Article
- Energetics of Multi-Ion Conduction Pathways in Potassium Ion Channels.Journal of chemical theory and computation · 2013Article
- K(+) and Na(+) conduction in selective and nonselective ion channels via molecular dynamics simulations.Biophysical journal · 2013Review
- Modeling and simulation of ion channels.Chemical reviews · 2012Review
- Nonselective conduction in a mutated NaK channel with three cation-binding sites.Biophysical journal · 2012Article
- Computer Simulations of Voltage-Gated Cation Channels.The journal of physical chemistry letters · 2012Article
- Gating at the selectivity filter of ion channels that conduct Na+ and K+ ions.Biophysical journal · 2011Article
- Dynamics may significantly influence the estimation of interatomic distances in biomolecular X-ray structures.Journal of molecular biology · 2011Article
- Potassium channel block by a tripartite complex of two cationophilic ligands and a potassium ion.Molecular pharmacology · 2010Article
- Computational analysis of membrane proteins: the largest class of drug targets.Drug discovery today · 2009Review
- Ion channels in microbes.Physiological reviews · 2008Review
- Bubbles, gating, and anesthetics in ion channels.Biophysical journal · 2008Article
- The predominant role of coordination number in potassium channel selectivity.Biophysical journal · 2007Article
- Ion conductance vs. pore gating and selectivity in KcsA channel: modeling achievements and perspectives.Journal of molecular modeling · 2007Article
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Authors and funding
2 authors.
Funding
Abstract
Interactions of Na(+), K(+), Rb(+), and Cs(+) ions within the selectivity filter of a potassium channel have been investigated via multiple molecular dynamics simulations (total simulation time, 48 ns) based on the high resolution structure of KcsA, embedded in a phospholipid bilayer. As in simulations based on a lower resolution structure of KcsA, concerted motions of ions and water within the filter are seen. Despite the use of a higher resolution structure and the inclusion of four buried water molecules thought to stabilize the filter, this region exhibits a significant degree of flexibility. In particular, pronounced distortion of filter occurs if no ions are present within it. The two most readily permeant ions, K(+) and Rb(+), are similar in their interactions with the selectivity filter. In contrast, Na(+) ions tend to distort the filter by binding to a ring of four carbonyl oxygens. The larger Cs(+) ions result in a small degree of expansion of the filter relative to the x-ray structure. Cs(+) ions also appear to interact differently with the gate region of the channel, showing some tendency to bind within a predominantly hydrophobic pocket. The four water molecules buried between the back of the selectivity filter and the remainder of the protein show comparable mobility to the surrounding protein and do not exchange with water molecules within the filter or the central cavity. A preliminary comparison of the use of particle mesh Ewald versus cutoff protocols for the treatment of long-range electrostatics suggests some difference in the kinetics of ion translocation within the filter.
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