ArticleJournal of medicinal chemistry2009
Evaluation of homology modeling of G-protein-coupled receptors in light of the A(2A) adenosine receptor crystallographic structure.
Article in Journal of medicinal chemistry, 2009. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 40 papers.
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Who cites it
40 citing papers in PubMed.
- Target discovery and drug design in the era of artificial intelligence.Medicinal chemistry research : an international journal for rapid communications on design and mechanisms of action of biologically active agents · 2026Review
- Adenosine ABritish journal of pharmacology · 2022Review
- BIO-GATS: A Tool for Automated GPCR Template Selection Through a Biophysical Approach for Homology Modeling.Frontiers in molecular biosciences · 2021Article
- In Silico Drug Design for Purinergic GPCRs: Overview on Molecular Dynamics Applied to Adenosine and P2Y Receptors.Biomolecules · 2020Review
- The role of water and protein flexibility in the structure-based virtual screening of allosteric GPCR modulators: an mGluJournal of computer-aided molecular design · 2019Article
- Better agonist for the opioid receptors.Chemistry Central journal · 2018Article
- Breakthrough in GPCR Crystallography and Its Impact on Computer-Aided Drug Design.Methods in molecular biology (Clifton, N.J.) · 2018Article
- In Silico Studies Targeting G-protein Coupled Receptors for Drug Research Against Parkinson's Disease.Current neuropharmacology · 2018Article
- Homology Modeling and Protein Interaction Map of CHRNA7 Neurogenesis Protein.Annals of neurosciences · 2017Article
- In search of novel ligands using a structure-based approach: a case study on the adenosine AJournal of computer-aided molecular design · 2016Article
- Crystal structures of the AIn silico pharmacology · 2013Article
- Synthesis, biological activity and molecular modelling studies of tricyclic alkylimidazo-, pyrimido- and diazepinopurinediones.Purinergic signalling · 2013Article
- Genome-wide Membrane Protein Structure Prediction.Current genomics · 2013Article
- Structure-based approaches to ligands for G-protein-coupled adenosine and P2Y receptors, from small molecules to nanoconjugates.Journal of medicinal chemistry · 2013Review
- Homology models of melatonin receptors: challenges and recent advances.International journal of molecular sciences · 2013Review
- Ligand-, structure- and pharmacophore-based molecular fingerprints: a case study on adenosine A(1), A (2A), A (2B), and A (3) receptor antagonists.Journal of computer-aided molecular design · 2012Article
- G protein-coupled adenosine (P1) and P2Y receptors: ligand design and receptor interactions.Purinergic signalling · 2012Review
- New insights for drug design from the X-ray crystallographic structures of G-protein-coupled receptors.Molecular pharmacology · 2012Review
- Do crystal structures obviate the need for theoretical models of GPCRs for structure-based virtual screening?Proteins · 2012Article
- Structure-guided design of A(3) adenosine receptor-selective nucleosides: combination of 2-arylethynyl and bicyclo[3.1.0]hexane substitutions.Journal of medicinal chemistry · 2012Article
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Authors and funding
3 authors.
Funding
Abstract
Homology modeling of the human A(2A) adenosine receptor (AR) based on bovine rhodopsin predicted a protein structure that was very similar to the recently determined crystallographic structure. The discrepancy between the experimentally observed orientation of the antagonist and those obtained by previous antagonist docking is related to the loop structure of rhodopsin being carried over to the model of the A(2A) AR and was rectified when the beta(2)-adrenergic receptor was used as a template for homology modeling. Docking of the triazolotriazine antagonist ligand ZM241385 1 was greatly improved by including water molecules of the X-ray structure or by using a constraint from mutagenesis. Automatic agonists docking to both a new homology modeled receptor and the A(2A) AR crystallographic structure produced similar results. Heterocyclic nitrogen atoms closely corresponded when the docked adenine moiety of agonists and 1 were overlaid. The cumulative mutagenesis data, which support the proposed mode of agonist docking, can be reexamined in light of the crystallographic structure. Thus, homology modeling of GPCRs remains a useful technique in probing the structure of the protein and predicting modes of ligand docking.
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