7uub
From Proteopedia
(Difference between revisions)
(New page: '''Unreleased structure''' The entry 7uub is ON HOLD Authors: Yang, K.S., Liu, W.R. Description: Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI12 [[Category: U...) |
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| - | '''Unreleased structure''' | ||
| - | + | ==Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI12== | |
| + | <StructureSection load='7uub' size='340' side='right'caption='[[7uub]], [[Resolution|resolution]] 1.63Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[7uub]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Severe_acute_respiratory_syndrome_coronavirus_2 Severe acute respiratory syndrome coronavirus 2]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7UUB OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7UUB FirstGlance]. <br> | ||
| + | </td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.63Å</td></tr> | ||
| + | <tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=7VB:(phenylmethyl)+~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pent-4-en-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate'>7VB</scene>, <scene name='pdbligand=CSO:S-HYDROXYCYSTEINE'>CSO</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</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=7uub FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7uub OCA], [https://pdbe.org/7uub PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7uub RCSB], [https://www.ebi.ac.uk/pdbsum/7uub PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7uub ProSAT]</span></td></tr> | ||
| + | </table> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | As the COVID-19 pathogen, SARS-CoV-2 relies on its main protease (M(Pro)) for pathogenesis and replication. During crystallographic analyses of M(Pro) crystals that were exposed to the air, a uniquely Y-shaped, S-O-N-O-S-bridged post-translational cross-link that connects three residues C22, C44, and K61 at their side chains was frequently observed. As a novel covalent modification, this cross-link serves potentially as a redox switch to regulate the catalytic activity of M(Pro), a demonstrated drug target of COVID-19. The formation of this linkage leads to a much more open active site that can potentially be targeted for the development of novel SARS-CoV-2 antivirals. The structural rearrangement of M(Pro) by this cross-link indicates that small molecules that lock M(Pro) in the cross-linked form can potentially be used with other active-site-targeting molecules such as paxlovid for synergistic effects in inhibiting SARS-CoV-2 viral replication. | ||
| - | + | A Novel Y-Shaped, S-O-N-O-S-Bridged Cross-Link between Three Residues C22, C44, and K61 Is Frequently Observed in the SARS-CoV-2 Main Protease.,Yang KS, Blankenship LR, Kuo SA, Sheng YJ, Li P, Fierke CA, Russell DH, Yan X, Xu S, Liu WR ACS Chem Biol. 2023 Mar 17;18(3):449-455. doi: 10.1021/acschembio.2c00695. Epub , 2023 Jan 11. PMID:36629751<ref>PMID:36629751</ref> | |
| - | + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |
| - | [[Category: | + | </div> |
| - | [[Category: | + | <div class="pdbe-citations 7uub" style="background-color:#fffaf0;"></div> |
| - | [[Category: Liu | + | == References == |
| + | <references/> | ||
| + | __TOC__ | ||
| + | </StructureSection> | ||
| + | [[Category: Large Structures]] | ||
| + | [[Category: Severe acute respiratory syndrome coronavirus 2]] | ||
| + | [[Category: Liu WR]] | ||
| + | [[Category: Yang KS]] | ||
Current revision
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI12
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