ArticleJournal of molecular graphics & modelling2011
In silico analysis of the binding of agonists and blockers to the β2-adrenergic receptor.
Article in Journal of molecular graphics & modelling, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
17 citing papers in PubMed, 49 citations in OpenAlex.
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- The Trace Amine-Associated Receptor 1 Agonist 3-Iodothyronamine Induces Biased Signaling at the Serotonin 1b Receptor.Frontiers in pharmacology · 2018Article
- Understanding the effects on constitutive activation and drug binding of a D130N mutation in the β2 adrenergic receptor via molecular dynamics simulation.Journal of molecular modeling · 2014Article
- Structure-based ligand discovery targeting orthosteric and allosteric pockets of dopamine receptors.Molecular pharmacology · 2013Article
- Detailed analysis of biased histamine H₄ receptor signalling by JNJ 7777120 analogues.British journal of pharmacology · 2013Article
- Conformation guides molecular efficacy in docking screens of activated β-2 adrenergic G protein coupled receptor.ACS chemical biology · 2013Article
- Graph analysis of β2 adrenergic receptor structures: a "social network" of GPCR residues.In silico pharmacology · 2013Article
- Structure-function of the G protein-coupled receptor superfamily.Annual review of pharmacology and toxicology · 2013Review
- New insights for drug design from the X-ray crystallographic structures of G-protein-coupled receptors.Molecular pharmacology · 2012Review
- In silico screening for agonists and blockers of the β(2) adrenergic receptor: implications of inactive and activated state structures.Journal of computational chemistry · 2012Article
- Diversity and modularity of G protein-coupled receptor structures.Trends in pharmacological sciences · 2012Review
- GPCR agonist binding revealed by modeling and crystallography.Trends in pharmacological sciences · 2011Article
- Differential modulation of Beta-adrenergic receptor signaling by trace amine-associated receptor 1 agonists.PloS one · 2011Article
Corrections and comments
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Authors and funding
4 authors at 2 institutions in 1 country.
Funding
Abstract
Activation of G protein-coupled receptors (GPCRs) is a complex phenomenon. Here, we applied Induced Fit Docking (IFD) in tandem with linear discriminant analysis (LDA) to generate hypotheses on the conformational changes induced to the β(2)-adrenergic receptor by agonist binding, preliminary to the sequence of events that characterize activation of the receptor. This analysis, corroborated by a follow-up molecular dynamics study, suggested that agonists induce subtle movements to the fifth transmembrane domain (TM5) of the receptor. Furthermore, molecular dynamics also highlighted a correlation between movements of TM5 and the second extracellular loop (EL2), suggesting that freedom of motion of EL2 is required for the agonist-induced TM5 displacement. Importantly, we also showed that the IFD/LDA procedure can be used as a computational means to distinguish agonists from blockers on the basis of the differential conformational changes induced to the receptor. In particular, the two most predictive models obtained are based on the RMSD induced to Ser207 and on the counterclockwise rotation induced to TM5.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.