ArticleProceedings of the National Academy of Sciences of the United States of America2010
Two mechanisms of ion selectivity in protein binding sites.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 41 papers.
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Who cites it
41 citing papers in PubMed, 82 citations in OpenAlex.
- The Role of Architectural Forces in Ion Selectivity.Advances in experimental medicine and biology · 2026Article
- CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed.The journal of physical chemistry. B · 2024Review
- The Molecular Mechanism of Ion Selectivity in Nanopores.Molecules (Basel, Switzerland) · 2024Article
- Alkali metal cations modulate the geometry of different binding sites in HCN4 selectivity filter for permeation or block.The Journal of general physiology · 2023Article
- Ion channel selectivity through ion-modulated changes of selectivity filter pProceedings of the National Academy of Sciences of the United States of America · 2023Article
- Ion behavior in the selectivity filter of HCN1 channels.Biophysical journal · 2022Article
- Computational methods and theory for ion channel research.Advances in physics: X · 2022Article
- Stable potassium isotopes (Frontiers in physiology · 2022Article
- Thermodynamics of ion binding and occupancy in potassium channels.Chemical science · 2021Article
- Conductance selectivity of NaProceedings of the National Academy of Sciences of the United States of America · 2021Article
- Polarization Effects in Water-Mediated Selective Cation Transport across a Narrow Transmembrane Channel.Journal of chemical theory and computation · 2021Article
- Non-extensitivity and criticality of atomic hydropathicity around a voltage-gated sodium channel's pore: a modeling study.Journal of biological physics · 2021Article
- Bases of Bacterial Sodium Channel Selectivity Among Organic Cations.Scientific reports · 2019Article
- Thermodynamics of Cation Binding to the Sarcoendoplasmic Reticulum Calcium ATPase Pump and Impacts on Enzyme Function.Journal of chemical theory and computation · 2019Article
- Many-body effect determines the selectivity for CaProceedings of the National Academy of Sciences of the United States of America · 2018Article
- Ion channels and ion selectivity.Essays in biochemistry · 2017Review
- The Environment Shapes the Inner Vestibule of LeuT.PLoS computational biology · 2016Article
- Article
- Two Na+ Sites Control Conformational Change in a Neurotransmitter Transporter Homolog.The Journal of biological chemistry · 2016Article
- Pore dimensions and the role of occupancy in unitary conductance of Shaker K channels.The Journal of general physiology · 2015Article
Corrections and comments
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Authors and funding
3 authors at 2 institutions in 2 countries.
Funding
Abstract
A theoretical framework is presented to clarify the molecular determinants of ion selectivity in protein binding sites. The relative free energy of a bound ion is expressed in terms of the main coordinating ligands coupled to an effective potential of mean force representing the influence of the rest of the protein. The latter is separated into two main contributions. The first includes all the forces keeping the ion and the coordinating ligands confined to a microscopic subvolume but does not prevent the ligands from adapting to a smaller or larger ion. The second regroups all the remaining forces that control the precise geometry of the coordinating ligands best adapted to a given ion. The theoretical framework makes it possible to delineate two important limiting cases. In the limit where the geometric forces are dominant (rigid binding site), ion selectivity is controlled by the ion-ligand interactions within the matching cavity size according to the familiar "snug-fit" mechanism of host-guest chemistry. In the limit where the geometric forces are negligible, the ion and ligands behave as a "confined microdroplet" that is free to fluctuate and adapt to ions of different sizes. In this case, ion selectivity is set by the interplay between ion-ligand and ligand-ligand interactions and is controlled by the number and the chemical type of ion-coordinating ligands. The framework is illustrated by considering the ion-selective binding sites in the KcsA channel and the LeuT transporter.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.