ArticleTrends in pharmacological sciences2011
GPCR agonist binding revealed by modeling and crystallography.
Article in Trends in pharmacological sciences, 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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Who cites it
17 citing papers in PubMed.
- Article
- Functional anatomy of the full-length CXCR4-CXCL12 complex systematically dissected by quantitative model-guided mutagenesis.Science signaling · 2020Article
- Nullspace Sampling with Holonomic Constraints Reveals Molecular Mechanisms of Protein Gαs.PLoS computational biology · 2015Article
- Computational studies to predict or explain G protein coupled receptor polypharmacology.Trends in pharmacological sciences · 2014Article
- The receptor concept in 3D: from hypothesis and metaphor to GPCR-ligand structures.Neurochemical research · 2014Review
- Modeling, molecular dynamics simulation, and mutation validation for structure of cannabinoid receptor 2 based on known crystal structures of GPCRs.Journal of chemical information and modeling · 2014Article
- Advances in GPCR modeling evaluated by the GPCR Dock 2013 assessment: meeting new challenges.Structure (London, England : 1993) · 2014Article
- Chemotype-selective modes of action of κ-opioid receptor agonists.The Journal of biological chemistry · 2013Article
- A structural chemogenomics analysis of aminergic GPCRs: lessons for histamine receptor ligand design.British journal of pharmacology · 2013Article
- Detailed analysis of biased histamine H₄ receptor signalling by JNJ 7777120 analogues.British journal of pharmacology · 2013Article
- G Protein-Coupled Estrogen Receptor (GPER) Agonist Dual Binding Mode Analyses toward Understanding of its Activation Mechanism: A Comparative Homology Modeling Approach.Molecular informatics · 2013Article
- Current progress in Structure-Based Rational Drug Design marks a new mindset in drug discovery.Computational and structural biotechnology journal · 2013Review
- Probing GPCR structure: adenosine and P2Y nucleotide receptors.Methods in enzymology · 2013Article
- Rescue of misrouted GnRHR mutants reveals its constitutive activity.Molecular endocrinology (Baltimore, Md.) · 2012Article
- Optimization of adenosine 5'-carboxamide derivatives as adenosine receptor agonists using structure-based ligand design and fragment screening.Journal of medicinal chemistry · 2012Article
- Evaluation of molecular modeling of agonist binding in light of the crystallographic structure of an agonist-bound A₂A adenosine receptor.Journal of medicinal chemistry · 2012Article
- Diversity and modularity of G protein-coupled receptor structures.Trends in pharmacological sciences · 2012Review
Corrections and comments
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Authors and funding
2 authors.
Funding
Abstract
Despite recent progress in structural coverage of the G-protein-coupled receptor (GPCR) family, high plasticity of these membrane proteins poses additional challenges for crystallographic studies of their complexes with different classes of ligands, especially agonists. The ability to predict computationally the binding of natural and clinically relevant agonists and corresponding changes in the receptor pocket, starting from inactive GPCR structures, is therefore of great interest for understanding GPCR biology and drug action. Comparison of computational models published in 2009 and 2010 with recently determined agonist-bound structures of β-adrenergic and adenosine A(2A) receptors reveals high accuracy of the predicted agonist binding poses (0.8 Å and 1.7 Å respectively) and receptor interactions. In the case of the β(2)AR, energy-based models with limited backbone flexibility have also allowed characterization of side-chain rotations and a finite backbone shift in the pocket region as determinants of full, partial or inverse agonism. Development of accurate models of agonist binding for other GPCRs will be instrumental for functional and pharmacological studies, complementing biochemical and crystallographic techniques.
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