ArticlePLoS computational biology2014
Metadynamics simulations reveal a Na+ independent exiting path of galactose for the inward-facing conformation of vSGLT.
Article in PLoS computational biology, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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9 citing papers in PubMed, 24 citations in OpenAlex.
- Molecular mechanisms of NaBiophysical journal · 2024Article
- Role of Monovalent Ions in the NKCC1 Inhibition Mechanism Revealed through Molecular Simulations.International journal of molecular sciences · 2022Article
- Defining the mobility range of a hinge-type connection using molecular dynamics and metadynamics.PloS one · 2020Article
- Escape of a Small Molecule from Inside T4 Lysozyme by Multiple Pathways.Biophysical journal · 2018Article
- Identification of essential amino acids for glucose transporter 5 (GLUT5)-mediated fructose transport.The Journal of biological chemistry · 2018Article
- Structural and functional significance of water permeation through cotransporters.Proceedings of the National Academy of Sciences of the United States of America · 2016Article
- Stochastic steps in secondary active sugar transport.Proceedings of the National Academy of Sciences of the United States of America · 2016Article
- A structural, functional, and computational analysis suggests pore flexibility as the base for the poor selectivity of CNG channels.Proceedings of the National Academy of Sciences of the United States of America · 2015Article
- Computational characterization of structural dynamics underlying function in active membrane transporters.Current opinion in structural biology · 2015Review
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4 authors at 1 institution in 1 country.
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Abstract
Sodium-Galactose Transporter (SGLT) is a secondary active symporter which accumulates sugars into cells by using the electrochemical gradient of Na+ across the membrane. Previous computational studies provided insights into the release process of the two ligands (galactose and sodium ion) into the cytoplasm from the inward-facing conformation of Vibrio parahaemolyticus sodium/galactose transporter (vSGLT). Several aspects of the transport mechanism of this symporter remain to be clarified: (i) a detailed kinetic and thermodynamic characterization of the exit path of the two ligands is still lacking; (ii) contradictory conclusions have been drawn concerning the gating role of Y263; (iii) the role of Na+ in modulating the release path of galactose is not clear. In this work, we use bias-exchange metadynamics simulations to characterize the free energy profile of the galactose and Na+ release processes toward the intracellular side. Surprisingly, we find that the exit of Na+ and galactose is non-concerted as the cooperativity between the two ligands is associated to a transition that is not rate limiting. The dissociation barriers are of the order of 11-12 kcal/mol for both the ion and the substrate, in line with kinetic information concerning this type of transporters. On the basis of these results we propose a branched six-state alternating access mechanism, which may be shared also by other members of the LeuT-fold transporters.
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