ArticleJournal of computer-aided molecular design
Molecular dynamics simulation of the human adenosine A3 receptor: agonist induced conformational changes of Trp243.
Article in Journal of computer-aided molecular design. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed, 26 citations in OpenAlex.
- AJournal of computer-aided molecular design · 2019Article
- AMedicinal research reviews · 2018Review
- Structural Probing and Molecular Modeling of the A₃ Adenosine Receptor: A Focus on Agonist Binding.Molecules (Basel, Switzerland) · 2017Review
- Toward an understanding of agonist binding to human Orexin-1 and Orexin-2 receptors with G-protein-coupled receptor modeling and site-directed mutagenesis.Biochemistry · 2013Article
- From molecular details of the interplay between transmembrane helices of the thyrotropin receptor to general aspects of signal transduction in family a G-protein-coupled receptors (GPCRs).The Journal of biological chemistry · 2011Article
- Potential modes of interaction of 9-aminomethyl-9,10-dihydroanthracene (AMDA) derivatives with the 5-HT2A receptor: a ligand structure-affinity relationship, receptor mutagenesis and receptor modeling investigation.Journal of medicinal chemistry · 2008Article
- Analysis of the activation mechanism of the guinea-pig Histamine H1-receptor.Journal of computer-aided molecular design · 2007Article
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The adenosine A(3) receptor together with rhodopsin belongs to Class A of the G-protein coupled receptors. As the crystal structure of bovine rhodopsin represents the dark (inactive) state of the receptor, the details of GPCR activation are still unknown. In this molecular dynamics study we investigate how the homology model of the human adenosine A(3) receptor responds to ligand exposure. To this end we placed the homology model in a POPC membrane model. After equilibrating for 13 ns an agonist (Cl-IB-MECA) and an inverse agonist (PSB-10) were placed inside the putative binding pocket. In the following 10 ns molecular dynamics simulation we observed a different behaviour of the side-chain torsions of Trp243(6.48), depending on the presence or absence of the agonist or inverse agonist. This conformational change of Trp243 correlates with the assumed influence of ligands on receptor activation. Other predicted conformational changes of the receptor could not be observed yet. So Trp243 may represent the first switch in receptor activation.
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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.