ArticleBiophysical journal2010
Concerted interconversion between ionic lock substates of the beta(2) adrenergic receptor revealed by microsecond timescale molecular dynamics.
Article in Biophysical journal, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 35 papers.
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Who cites it
35 citing papers in PubMed.
- Elucidating the Structure and Activation Mechanisms of GPCRs Using Modern Computational and AI Tools.Cell biochemistry and biophysics · 2026Review
- A short story on how chromophore is hydrolyzed from rhodopsin for recycling.BioEssays : news and reviews in molecular, cellular and developmental biology · 2023Review
- Toxic Effect of Fullerene and Its Derivatives upon the Transmembrane βMolecules (Basel, Switzerland) · 2022Article
- Delineating the activation mechanism and conformational landscape of a class B G protein-coupled receptor glucagon receptor.Computational and structural biotechnology journal · 2022Article
- Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models?PLoS computational biology · 2021Article
- Ligand modulation of the conformational dynamics of the AScientific reports · 2021Article
- Agonist Binding and G Protein Coupling in Histamine HInternational journal of molecular sciences · 2020Article
- Computational Studies of SARS-CoV-2 3CLpro: Insights from MD Simulations.International journal of molecular sciences · 2020Article
- Article
- Quantum Mechanical and Molecular Mechanics Modeling of Membrane-Embedded Rhodopsins.The Journal of membrane biology · 2019Review
- The Molecular Basis of G Protein-Coupled Receptor Activation.Annual review of biochemistry · 2018Review
- Molecular Dynamics Methodologies for Probing Cannabinoid Ligand/Receptor Interaction.Methods in enzymology · 2017Article
- Can Specific Protein-Lipid Interactions Stabilize an Active State of the Beta 2 Adrenergic Receptor?Biophysical journal · 2015Article
- Chaperoning of the A1-adenosine receptor by endogenous adenosine - an extension of the retaliatory metabolite concept.Molecular pharmacology · 2015Article
- Lightweight object oriented structure analysis: tools for building tools to analyze molecular dynamics simulations.Journal of computational chemistry · 2014Article
- Molecular insights into the dynamics of pharmacogenetically important N-terminal variants of the human β2-adrenergic receptor.PLoS computational biology · 2014Article
- Article
- Free energy landscape of G-protein coupled receptors, explored by accelerated molecular dynamics.Physical chemistry chemical physics : PCCP · 2014Article
- Molecular dynamics simulations on the Tre1 G protein-coupled receptor: exploring the role of the arginine of the NRY motif in Tre1 structure.BMC structural biology · 2013Article
- Conformational flexibility and structural dynamics in GPCR-mediated G protein activation: a perspective.Journal of molecular biology · 2013Review
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3 authors.
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Abstract
The recently solved crystallographic structures for the A(2A) adenosine receptor and the beta(1) and beta(2) adrenergic receptors have shown important differences between members of the class-A G-protein-coupled receptors and their archetypal model, rhodopsin, such as the apparent breaking of the ionic lock that stabilizes the inactive structure. Here, we characterize a 1.02 mus all-atom simulation of an apo-beta(2) adrenergic receptor that is missing the third intracellular loop to better understand the inactive structure. Although we find that the structure is remarkably rigid, there is a rapid influx of water into the core of the protein, as well as a slight expansion of the molecule relative to the crystal structure. In contrast to the x-ray crystal structures, the ionic lock rapidly reforms, although we see an activation-precursor-like event wherein the ionic lock opens for approximately 200 ns, accompanied by movements in the transmembrane helices associated with activation. When the lock reforms, we see the structure return to its inactive conformation. We also find that the ionic lock exists in three states: closed (or locked), semi-open with a bridging water molecule, and open. The interconversion of these states involves the concerted motion of the entire protein. We characterize these states and the concerted motion underlying their interconversion. These findings may help elucidate the connection between key local events and the associated global structural changes during activation.
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