8du3
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==Crystal structure of A2AAR-StaR2-bRIL in complex with compound 21a== | ==Crystal structure of A2AAR-StaR2-bRIL in complex with compound 21a== | ||
| - | <StructureSection load='8du3' size='340' side='right'caption='[[8du3]]' scene=''> | + | <StructureSection load='8du3' size='340' side='right'caption='[[8du3]], [[Resolution|resolution]] 2.50Å' scene=''> |
== Structural highlights == | == Structural highlights == | ||
| - | <table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=8DU3 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8DU3 FirstGlance]. <br> | + | <table><tr><td colspan='2'>[[8du3]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=8DU3 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8DU3 FirstGlance]. <br> |
| - | </td></tr><tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=8du3 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8du3 OCA], [https://pdbe.org/8du3 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8du3 RCSB], [https://www.ebi.ac.uk/pdbsum/8du3 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8du3 ProSAT]</span></td></tr> | + | </td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.5Å</td></tr> |
| + | <tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CLR:CHOLESTEROL'>CLR</scene>, <scene name='pdbligand=OLA:OLEIC+ACID'>OLA</scene>, <scene name='pdbligand=OLC:(2R)-2,3-DIHYDROXYPROPYL+(9Z)-OCTADEC-9-ENOATE'>OLC</scene>, <scene name='pdbligand=TKO:(4M)-6-bromo-4-(furan-2-yl)quinazolin-2-amine'>TKO</scene></td></tr> | ||
| + | <tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=8du3 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8du3 OCA], [https://pdbe.org/8du3 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8du3 RCSB], [https://www.ebi.ac.uk/pdbsum/8du3 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8du3 ProSAT]</span></td></tr> | ||
</table> | </table> | ||
| + | == Function == | ||
| + | [https://www.uniprot.org/uniprot/AA2AR_HUMAN AA2AR_HUMAN] Receptor for adenosine. The activity of this receptor is mediated by G proteins which activate adenylyl cyclase.[https://www.uniprot.org/uniprot/C562_ECOLX C562_ECOLX] Electron-transport protein of unknown function. | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | The past fifty years have been marked by the surge of neurodegenerative diseases. Unfortunately, current treatments are only symptomatic. Hence, the search for new and innovative therapeutic targets for curative treatments becomes a major challenge. Among these targets, the adenosine A(2A) receptor (A(2A)AR) has been the subject of much research in recent years. In this paper, we report the design, synthesis and pharmacological analysis of quinazoline derivatives as A(2A)AR antagonists with high ligand efficiency. This class of molecules has been discovered by a virtual screening and bears no structural semblance with reference antagonist ZM-241385. More precisely, we identified a series of 2-aminoquinazoline as promising A(2A)AR antagonists. Among them, one compound showed a high affinity towards A(2A)AR (21a, K(i) = 20 nM). We crystallized this ligand in complex with A(2A)AR, confirming one of our predicted docking poses and opening up possibilities for further optimization to derive selective ligands for specific adenosine receptor subtypes. | ||
| + | |||
| + | High ligand efficiency quinazoline compounds as novel A(2A) adenosine receptor antagonists.,Bolteau R, Duroux R, Laversin A, Vreulz B, Shiriaeva A, Stauch B, Han GW, Cherezov V, Renault N, Barczyk A, Ravez S, Coevoet M, Melnyk P, Liberelle M, Yous S Eur J Med Chem. 2022 Nov 5;241:114620. doi: 10.1016/j.ejmech.2022.114620. Epub , 2022 Jul 22. PMID:35933788<ref>PMID:35933788</ref> | ||
| + | |||
| + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | ||
| + | </div> | ||
| + | <div class="pdbe-citations 8du3" style="background-color:#fffaf0;"></div> | ||
| + | == References == | ||
| + | <references/> | ||
__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
| + | [[Category: Homo sapiens]] | ||
[[Category: Large Structures]] | [[Category: Large Structures]] | ||
[[Category: Cherezov V]] | [[Category: Cherezov V]] | ||
Current revision
Crystal structure of A2AAR-StaR2-bRIL in complex with compound 21a
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