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Correlated Motions of Conserved Polar Motifs Lay out a Plausible Mechanism of G Protein-Coupled Receptor Activation
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Recent advancements in the field of experimental structural biology have provided high-resolution structures of active and inactive state G protein-coupled receptors (GPCRs), a highly important pharmaceutical target family, but the process of transition between these states is poorly understood. According to the current theory, GPCRs exist in structurally distinct, dynamically interconverting functional states of which populations are shifted upon binding of ligands and intracellular signaling proteins. However, explanation of the activation mechanism, on an entirely structural basis, gets complicated when multiple activation pathways and active receptor states are considered. Our unbiased, atomistic molecular dynamics simulations of the mu opioid receptor (MOP) revealed that transmission of external stimulus to the intracellular surface of the receptor is accompanied by subtle, concerted movements of highly conserved polar amino acid side chains along the 7th transmembrane helix. This may entail the rearrangement of polar species and the shift of macroscopic polarization in the transmembrane domain, triggered by agonist binding. Based on our observations and numerous independent indications, we suggest amending the widely accepted theory that the initiation event of GPCR activation is the shift of macroscopic polarization between the ortho- and allosteric binding pockets and the intracellular G protein-binding interface.
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<div class="JournalArticle Publication short-list"> <div class="authors"> <span class="author-name" mtid="10081410"> <a href="/gui2/?type=authors&mode=browse&sel=10081410" target="_blank">Mitra, Argha</a> </span> <span class="author-type"> </span> ; <span class="author-name" mtid="10076528"> <a href="/gui2/?type=authors&mode=browse&sel=10076528" target="_blank">Sarkar, Arijit</a> </span> <span class="author-type"> </span> ; <span class="author-name" mtid="10052821"> <a href="/gui2/?type=authors&mode=browse&sel=10052821" target="_blank">Szabo, Marton Richard</a> </span> <span class="author-type"> </span> ; <span class="author-name" mtid="10013101"> <a href="/gui2/?type=authors&mode=browse&sel=10013101" target="_blank">Borics, Attila ✉</a> </span> <span class="author-type"> </span> </div ><div class="title"><a href="/gui2/?mode=browse¶ms=publication;32048186" mtid="32048186" target="_blank">Correlated Motions of Conserved Polar Motifs Lay out a Plausible Mechanism of G Protein-Coupled Receptor Activation</a></div> <div class="pub-info"> <span class="journal-title">BIOMOLECULES</span> <span class="journal-volume">11</span> : <span class="journal-issue">5</span> <span class="page"> Paper: 670 , 16 p. </span> <span class="year">(2021)</span> </div> <div class="pub-end"><div class="identifier-list"> <span class="identifiers"> <span class="id identifier oa_GOLD" title=" Gold "> <a style="color:blue" title="10.3390/biom11050670" target="_blank" href="https://doi.org/10.3390/biom11050670"> DOI </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="000653398800001" target="_blank" href="https://www.webofscience.com/wos/woscc/full-record/000653398800001"> WoS </a> </span> <span class="id identifier oa_GREEN" title=" Green "> <a style="color:blue" title="137464" target="_blank" href="http://real.mtak.hu/137464"> REAL </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="85105542392" target="_blank" href="http://www.scopus.com/record/display.url?origin=inward&eid=2-s2.0-85105542392"> Scopus </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="33946214" target="_blank" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=PubMed&list_uids=33946214&dopt=Abstract"> PubMed </a> </span> </span> </div> <div class="short-pub-prop-list"> <span class="short-pub-mtid"> Publication:32048186 </span> <span class="status-holder"><span class="status-data status-VALIDATED"> Validated </span></span> <span class="pub-core">Core </span> <span class="pub-type">Journal Article (Article ) </span> <!-- && !record.category.scientific --> <span class="pub-category">Scientific</span> <div class="publication-citation" style="margin-left: 0.5cm;"> <span title="" class="citingPub-count">Citing papers: 2</span> | Independent citation: 0 | Self citation: 2 | Unknown citation: 0 | Number of citations in WoS: 2 | Number of citations in Scopus: 2 | WoS/Scopus assigned: 2 | Number of citations with DOI: 2 </div> </div> </div> </div><div class="JournalArticle Publication long-list"> <div class="authors"> <img title="Forrásközlemény" style="float: left" src="/frontend/resources/grid/publication-core-icon.png"> <div class="autype autype0"> <span class="author-name" mtid="10081410"><a href="/gui2/?type=authors&mode=browse&sel=10081410" target="_blank">Mitra Argha (<span class="authorship-author-name">Mitra Argha</span> <span class="authorAux-mtmt"> Computational Chemistry</span>) </a> </span> <span class="author-affil"><span title="Biological Research Centre, Szeged">BRC Szeged</span>/Institute of Biochemistry</span> ; <span class="author-name" mtid="10076528"><a href="/gui2/?type=authors&mode=browse&sel=10076528" target="_blank">Sarkar Arijit (<span class="authorship-author-name">Sarkar Arijit</span> <span class="authorAux-mtmt"> biokémia</span>) </a> </span> <span class="author-affil"><span title="Biological Research Centre, Szeged">BRC Szeged</span>/Institute of Biochemistry</span> ; <span class="author-name" mtid="10052821"><a href="/gui2/?type=authors&mode=browse&sel=10052821" target="_blank">Szabo Marton Richard (<span class="authorship-author-name">Szabó Márton Richárd</span> <span class="authorAux-mtmt"> biokémia</span>) </a> </span> <span class="author-affil"><span title="Biological Research Centre, Szeged">BRC Szeged</span>/Institute of Biochemistry; <span title="University of Szeged">SZTE</span>/<span title="Albert Szent-Györgyi Medical School">ASZMS</span>/Department of Biochemistry</span> ; <span class="author-name" mtid="10013101"><a href="/gui2/?type=authors&mode=browse&sel=10013101" target="_blank">Borics Attila ✉ (<span class="authorship-author-name">Borics Attila</span> <span class="authorAux-mtmt"> Peptid- és fehérjeszerkezet</span>) </a> </span> <span class="author-affil"><span title="Biological Research Centre, Szeged">BRC Szeged</span>/Institute of Biochemistry</span> </div> </div> <div class="title"><a href="/gui2/?mode=browse¶ms=publication;32048186" target="_blank">Correlated Motions of Conserved Polar Motifs Lay out a Plausible Mechanism of G Protein-Coupled Receptor Activation</a></div> <div> <span class="journal-title">BIOMOLECULES</span> <span class="journal-issn">(<a target="_blank" href="https://portal.issn.org/resource/ISSN/2218-273X">2218-273X</a> <a target="_blank" href="https://portal.issn.org/resource/ISSN/2218-273X">2218-273X</a>)</span>: <span class="journal-volume">11</span> <span class="journal-issue">5</span> <span class="page"> Paper 670. 16 p. </span> <span class="year">(2021)</span> </div> <div class="pub-footer"> <span class="language" xmlns="http://www.w3.org/1999/html">Language: English | </span> <span class="identifiers"> <span class="id identifier oa_GOLD" title=" Gold "> <a style="color:blue" title="10.3390/biom11050670" target="_blank" href="https://doi.org/10.3390/biom11050670"> DOI </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="000653398800001" target="_blank" href="https://www.webofscience.com/wos/woscc/full-record/000653398800001"> WoS </a> </span> <span class="id identifier oa_GREEN" title=" Green "> <a style="color:blue" title="137464" target="_blank" href="http://real.mtak.hu/137464"> REAL </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="85105542392" target="_blank" href="http://www.scopus.com/record/display.url?origin=inward&eid=2-s2.0-85105542392"> Scopus </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="33946214" target="_blank" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=PubMed&list_uids=33946214&dopt=Abstract"> PubMed </a> </span> </span> <div class="publication-citation" style="margin-left: 0.5cm;"> <span title="" class="citingPub-count">Citing papers: 2</span> | Independent citation: 0 | Self citation: 2 | Unknown citation: 0 | Number of citations in WoS: 2 | Number of citations in Scopus: 2 | WoS/Scopus assigned: 2 | Number of citations with DOI: 2 </div> <div class="mtid"><span class="long-pub-mtid">Publication: 32048186</span> | <span class="status-data status-VALIDATED"> Validated </span> Core | <span class="type-subtype">Journal Article ( Article ) </span> | <span class="pub-category">Scientific</span> | <span class="publication-sourceOfData">WOS TAGGED</span> </div> <div class="lastModified">Last Modified: 2022.11.28. 14:45 Ágnes Belházyné Szombathelyi (SZTE admin5) </div> </div></div>