Activation mechanism of the β2-adrenergic receptor

By Ron O. Dror, Daniel H Arlow, Paul Maragakis, Thomas J. Mildorf, Albert C. Pan, Huafeng Xu, David W. Borhani, David E. Shaw. 2011

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Structural insights into the dynamic process of β2-adrenergic receptor signaling (2015, neutral): “…proposed based on long timescale molecular dynamics simulations in which agonistbound b2AR in an active conformation rapidly transitions to the inactive state but without a high degree of correlation in conformation between the cytoplasmic domain and the ligand binding pocket (Dror et al., 2011).”
Cloud-based simulations on Google Exacycle reveal ligand-modulation of GPCR activation pathways (2013, background): “We also dock to both the active (3P0G) and inactive (2RH1) crystal structures, and to 20 randomly selected snapshots from previously performed long-timescale agonist bound GPCR deactivation simulations(5).”
The Molecular Basis of G Protein–Coupled Receptor Activation (2018, background): “An intermediate that resembles the agonist-bound intermediate of the A2aR is seen in these simulations (46).”