ArticleBiophysical journal2011
Free energy simulations of ligand binding to the aspartate transporter Glt(Ph).
Article in Biophysical journal, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 20 papers.
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Who cites it
20 citing papers in PubMed, 32 citations in OpenAlex.
- Alchemical Free Energy Calculations on Membrane-Associated Proteins.Journal of chemical theory and computation · 2023Review
- Functional and Kinetic Comparison of Alanine Cysteine Serine Transporters ASCT1 and ASCT2.Biomolecules · 2022Article
- Mechanism and potential sites of potassium interaction with glutamate transporters.The Journal of general physiology · 2020Article
- Free-Energy Simulations Resolve the Low-Affinity NaBiophysical journal · 2019Article
- A KThe Journal of biological chemistry · 2019Article
- Article
- Transition state-based ST6Gal I inhibitors: Mimicking the phosphodiester linkage with a triazole or carbamate through an enthalpy-entropy compensation.Scientific reports · 2017Article
- Coupled binding mechanism of three sodium ions and aspartate in the glutamate transporter homologue GltNature communications · 2016Article
- Molecular physiology of EAAT anion channels.Pflugers Archiv : European journal of physiology · 2016Review
- Computational Studies of Glutamate Transporters.Biomolecules · 2015Review
- Refinement of the Central Steps of Substrate Transport by the Aspartate Transporter GltPh: Elucidating the Role of the Na2 Sodium Binding Site.PLoS computational biology · 2015Article
- Article
- Computational approaches for designing potent and selective analogs of peptide toxins as novel therapeutics.Future medicinal chemistry · 2014Review
- Na+ interactions with the neutral amino acid transporter ASCT1.The Journal of biological chemistry · 2014Article
- Molecular dynamics simulations elucidate the mechanism of proton transport in the glutamate transporter EAAT3.Biophysical journal · 2014Article
- Article
- Voltage-dependent processes in the electroneutral amino acid exchanger ASCT2.The Journal of general physiology · 2013Article
- Computational studies of marine toxins targeting ion channels.Marine drugs · 2013Review
- A potent and selective peptide blocker of the Kv1.3 channel: prediction from free-energy simulations and experimental confirmation.PloS one · 2013Article
- Molecular dynamics simulations of membrane proteins.Biophysical reviews · 2012Review
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Authors and funding
3 authors at 1 institution in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Glutamate/Aspartate transporters cotransport three Na(+) and one H(+) ions with the substrate and countertransport one K(+) ion. The binding sites for the substrate and two Na(+) ions have been observed in the crystal structure of the archeal homolog Glt(Ph), while the binding site for the third Na(+) ion has been proposed from computational studies and confirmed by experiments. Here we perform detailed free energy simulations of Glt(Ph), giving a comprehensive characterization of the substrate and ion binding sites, and calculating their binding free energies in various configurations. Our results show unequivocally that the substrate binds after the binding of two Na(+) ions. They also shed light into Asp/Glu selectivity of Glt(Ph), which is not observed in eukaryotic glutamate transporters.
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