ArticlePLoS computational biology2017
Molecular determinants for the thermodynamic and functional divergence of uniporter GLUT1 and proton symporter XylE.
Article in PLoS computational biology, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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16 citing papers in PubMed, 34 citations in OpenAlex.
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- Molecular mechanism of sugar transport in plants unveiled by structures of glucose/HNature plants · 2021Article
- Structures and General Transport Mechanisms by the Major Facilitator Superfamily (MFS).Chemical reviews · 2021Article
- Hydrogen-deuterium exchange mass spectrometry captures distinct dynamics upon substrate and inhibitor binding to a transporter.Nature communications · 2020Article
- Transporters of glucose and other carbohydrates in bacteria.Pflugers Archiv : European journal of physiology · 2020Review
- Free Energy Analysis of a Conformational Change of Heme ABC Transporter BhuUV-T.The journal of physical chemistry letters · 2020Article
- Extracellular gating of glucose transport through GLUT 1.Biochemical and biophysical research communications · 2019Article
- New insights into GluT1 mechanics during glucose transfer.Scientific reports · 2019Article
- Structure-Function Analysis Reveals Amino Acid Residues ofFrontiers in plant science · 2019Article
- Gibbs Free-Energy Gradient along the Path of Glucose Transport through Human Glucose Transporter 3.ACS chemical neuroscience · 2018Article
- Direct protein-lipid interactions shape the conformational landscape of secondary transporters.Nature communications · 2018Article
- Genetic Analysis of Signal Generation by the Rgt2 Glucose Sensor ofG3 (Bethesda, Md.) · 2018Article
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Authors and funding
5 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
GLUT1 facilitates the down-gradient translocation of D-glucose across cell membrane in mammals. XylE, an Escherichia coli homolog of GLUT1, utilizes proton gradient as an energy source to drive uphill D-xylose transport. Previous studies of XylE and GLUT1 suggest that the variation between an acidic residue (Asp27 in XylE) and a neutral one (Asn29 in GLUT1) is a key element for their mechanistic divergence. In this work, we combined computational and biochemical approaches to investigate the mechanism of proton coupling by XylE and the functional divergence between GLUT1 and XylE. Using molecular dynamics simulations, we evaluated the free energy profiles of the transition between inward- and outward-facing conformations for the apo proteins. Our results revealed the correlation between the protonation state and conformational preference in XylE, which is supported by the crystal structures. In addition, our simulations suggested a thermodynamic difference between XylE and GLUT1 that cannot be explained by the single residue variation at the protonation site. To understand the molecular basis, we applied Bayesian network models to analyze the alteration in the architecture of the hydrogen bond networks during conformational transition. The models and subsequent experimental validation suggest that multiple residue substitutions are required to produce the thermodynamic and functional distinction between XylE and GLUT1. Despite the lack of simulation studies with substrates, these computational and biochemical characterizations provide unprecedented insight into the mechanistic difference between proton symporters and uniporters.
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