ArticleChemical science2018
Exploring a new ligand binding site of G protein-coupled receptors.
Article in Chemical science, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 24 papers.
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Who cites it
24 citing papers in PubMed.
- Computer-aided Drug Discovery Approaches in the Identification of Anticancer Drugs from Natural Products: A Review.Current computer-aided drug design · 2025Review
- Unveiling the Role of DPYS: A New Prognostic Biomarker in Sarcoma.Current protein & peptide science · 2025Article
- Structure of tetrameric forms of the serotonin-gated 5-HT3The EMBO journal · 2024Article
- Integrative residue-intuitive machine learning and MD Approach to Unveil Allosteric Site and Mechanism for β2AR.Nature communications · 2024Article
- Leveraging Artificial Intelligence for Synergies in Drug Discovery: From Computers to Clinics.Current pharmaceutical design · 2024Review
- In Search of Synergistic Insect Repellents: Modeling of Muscarinic GPCR Interactions with Classical and Bitopic Photoactive Ligands.Molecules (Basel, Switzerland) · 2022Article
- Binding site identification of G protein-coupled receptors through a 3D Zernike polynomials-based method: application to C. elegans olfactory receptors.Journal of computer-aided molecular design · 2022Article
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- Multiwell Raman plate reader for high-throughput biochemical screening.Scientific reports · 2021Article
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- How μ-opioid receptor recognizes fentanyl.Nature communications · 2021Article
- HowbioRxiv : the preprint server for biology · 2020Article
- How mu-Opioid Receptor Recognizes Fentanyl.Research square · 2020Article
- Article
- How Do Molecular Dynamics Data Complement Static Structural Data of GPCRs.International journal of molecular sciences · 2020Review
- The Intriguing Effects of Substituents in theMolecules (Basel, Switzerland) · 2020Article
- Multiscale Molecular Modeling in G Protein-Coupled Receptor (GPCR)-Ligand Studies.Biomolecules · 2020Review
- Enhancing the Signaling of GPCRs via Orthosteric Ions.ACS central science · 2020Article
- Article
- Discovering Anti-Cancer DrugsFrontiers in pharmacology · 2020Review
Corrections and comments
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Authors and funding
7 authors.
Funding
Abstract
Identifying a target ligand binding site is an important step for structure-based rational drug design as shown here for G protein-coupled receptors (GPCRs), which are among the most popular drug targets. We applied long-time scale molecular dynamics simulations, coupled with mutagenesis studies, to two prototypical GPCRs, the M3 and M4 muscarinic acetylcholine receptors. Our results indicate that unlike synthetic antagonists, which bind to the classic orthosteric site, the endogenous agonist acetylcholine is able to diffuse into a much deeper binding pocket. We also discovered that the most recently resolved crystal structure of the LTB4 receptor comprised a bound inverse agonist, which extended its benzamidine moiety to the same binding pocket discovered in this work. Analysis on all resolved GPCR crystal structures indicated that this new pocket could exist in most receptors. Our findings provide new opportunities for GPCR drug discovery.
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Registered trials
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