ArticleNature communications2022
The pocketome of G-protein-coupled receptors reveals previously untargeted allosteric sites.
Article in Nature communications, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 53 papers.
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Who cites it
53 citing papers in PubMed, 111 citations in OpenAlex.
- Mechanism of GPR84 allosteric modulation at a helix 8-proximate site.Science advances · 2026Article
- A Site-Aware Representation Learning Framework For Unified Molecular Interaction Modeling and Generative Design.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Lipid Activation of a Thalamic GPCR Extends Working Memory Time-scales.bioRxiv : the preprint server for biology · 2026Article
- Small molecule inhibitor of orphan GPCR dimerization improves host defense and blood pressure control in mice.The Journal of clinical investigation · 2026Article
- DruGUI 2.0: mapping protein druggability with probe-based molecular dynamics.Bioinformatics (Oxford, England) · 2026Article
- From empirical screening to lipid trolling: the evolution of extrahelical allosteric modulators of AMedicinal chemistry research : an international journal for rapid communications on design and mechanisms of action of biologically active agents · 2026Review
- Deep learning reveals endogenous sterols as allosteric modulators of the GPCR-Gα interface.eLife · 2025Article
- Temporally resolved and interpretable machine learning model of GPCR conformational transition.Nature communications · 2025Article
- Article
- Structural and allosteric effects of the membrane-bound PI3Kα H1047R mutation and opportunities for drug discovery.Communications chemistry · 2025Article
- Predicting compounds that interact with the 2 known agonist-induced conformations of the human β1-adrenoceptor.Molecular pharmacology · 2025Article
- Comparing models and experimental structures of the GPR101 receptor: Artificial intelligence yields highly accurate models.Journal of molecular graphics & modelling · 2025Article
- Effects of Membrane Cholesterol on the Structure and Function of Selected Class A GPCRs─Challenges and Future Perspectives.Biochemistry · 2025Review
- Pain management beyond opioids: a β-arrestin2-biased allosteric GPCR modulator opens new avenues for drug development.Signal transduction and targeted therapy · 2025Article
- Multicolored sequential resonance energy transfer for detection of simultaneous ligand binding at G protein-coupled receptors.Nature communications · 2025Article
- Towards a comprehensive view of the pocketome universe-biological implications and algorithmic challenges.PLoS computational biology · 2025Article
- Large scale investigation of GPCR molecular dynamics data uncovers allosteric sites and lateral gateways.Nature communications · 2025Article
- Evolutionary scenarios for the specific recognition of nonhomologous endogenous peptides by G protein-coupled receptor paralogs.The Journal of biological chemistry · 2025Article
- Insurmountable antagonism of human mu opioid receptors by buprenorphine is due to hemi-equilibrium.European journal of pharmacology · 2025Article
- Design of Small Non-Peptidic Ligands That Alter Heteromerization between Cannabinoid CBJournal of medicinal chemistry · 2025Article
Corrections and comments
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Authors and funding
8 authors at 2 institutions in 3 countries.
Funding
Abstract
G-protein-coupled receptors do not only feature the orthosteric pockets, where most endogenous agonists bind, but also a multitude of other allosteric pockets that have come into the focus as potential binding sites for synthetic modulators. Here, to better characterise such pockets, we investigate 557 GPCR structures by exhaustively docking small molecular probes in silico and converting the ensemble of binding locations to pocket-defining volumes. Our analysis confirms all previously identified pockets and reveals nine previously untargeted sites. In order to test for the feasibility of functional modulation of receptors through binding of a ligand to such sites, we mutate residues in two sites, in two model receptors, the muscarinic acetylcholine receptor M
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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.