ArticleJournal of medicinal chemistry2008
On the applicability of GPCR homology models to computer-aided drug discovery: a comparison between in silico and crystal structures of the beta2-adrenergic receptor.
Article in Journal of medicinal chemistry, 2008. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 61 papers.
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Who cites it
61 citing papers in PubMed.
- An overview on olfaction in the biological, analytical, computational, and machine learning fields.Archiv der Pharmazie · 2025Review
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- Influence of the Structural Accuracy of Homology Models on Their Applicability to Docking-Based Virtual Screening: The βJournal of chemical information and modeling · 2019Article
- Membrane curvature regulates ligand-specific membrane sorting of GPCRs in living cells.Nature chemical biology · 2017Article
- Article
- Ligand binding pocket of a novel Allatostatin receptor type C of stick insect, Carausius morosus.Scientific reports · 2017Article
- G-Protein coupled receptors: answers from simulations.Beilstein journal of organic chemistry · 2017Review
- Homology modeling of a Class A GPCR in the inactive conformation: A quantitative analysis of the correlation between model/template sequence identity and model accuracy.Journal of molecular graphics & modelling · 2016Article
- Human coronavirus OC43 3CL protease and the potential of ML188 as a broad-spectrum lead compound: homology modelling and molecular dynamic studies.BMC structural biology · 2015Article
- Monte Carlo loop refinement and virtual screening of the thyroid-stimulating hormone receptor transmembrane domain.Journal of biomolecular structure & dynamics · 2015Article
- Computational studies to predict or explain G protein coupled receptor polypharmacology.Trends in pharmacological sciences · 2014Article
- Probing GPCR structure: adenosine and P2Y nucleotide receptors.Methods in enzymology · 2013Article
- Current progress in Structure-Based Rational Drug Design marks a new mindset in drug discovery.Computational and structural biotechnology journal · 2013Review
- G protein-coupled receptors: computer-aided ligand discovery and computational structural analyses in the 2010s.In silico pharmacology · 2013Article
- New insights for drug design from the X-ray crystallographic structures of G-protein-coupled receptors.Molecular pharmacology · 2012Review
- Modeling of mammalian olfactory receptors and docking of odorants.Biophysical reviews · 2012Review
- Life beyond kinases: structure-based discovery of sorafenib as nanomolar antagonist of 5-HT receptors.Journal of medicinal chemistry · 2012Article
- Do crystal structures obviate the need for theoretical models of GPCRs for structure-based virtual screening?Proteins · 2012Article
- Biogenic amines and the control of neuromuscular signaling in schistosomes.Invertebrate neuroscience : IN · 2012Review
- Structural insights into human GPCR protein OA1: a computational perspective.Journal of molecular modeling · 2012Article
1 more citing papers are in PubMed but not listed here.
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Abstract
The publication of the crystal structure of the beta2-adrenergic receptor (beta2-AR) proved that G protein-coupled receptors (GPCRs) share a structurally conserved rhodopsin-like 7TM core. Here, to probe to which extent realistic GPCR structures can be recreated through modeling, carazolol was docked at two rhodopsin-based homology models of the human beta 2-AR. The first featured a rhodopsin-like second extracellular loop, which interfered with ligand docking and with the orientation of several residues in the binding pocket. The second featured a second extracellular loop built completely de novo, which afforded a more accurate model of the binding pocket and a better docking of the ligand. Furthermore, incorporating available biochemical and computational data to the model by correcting the conformation of a single residue lining the binding pocket --Phe290(6.52)--, resulted in significantly improved docking poses. These results support the applicability of GPCR modeling to the design of site-directed mutagenesis experiments and to drug discovery.
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