7l8j
From Proteopedia
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==SARS-CoV-2 Main Protease (Mpro) in Complex with Rupintrivir (P21212)== | ==SARS-CoV-2 Main Protease (Mpro) in Complex with Rupintrivir (P21212)== | ||
| - | <StructureSection load='7l8j' size='340' side='right'caption='[[7l8j]]' scene=''> | + | <StructureSection load='7l8j' size='340' side='right'caption='[[7l8j]], [[Resolution|resolution]] 2.45Å' 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=7L8J OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7L8J FirstGlance]. <br> | <table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7L8J OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7L8J 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=7l8j FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7l8j OCA], [https://pdbe.org/7l8j PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7l8j RCSB], [https://www.ebi.ac.uk/pdbsum/7l8j PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7l8j 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]] 2.45Å</td></tr> |
| + | <tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=AG7:4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC+ACID+ETHYL+ESTER'>AG7</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=7l8j FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7l8j OCA], [https://pdbe.org/7l8j PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7l8j RCSB], [https://www.ebi.ac.uk/pdbsum/7l8j PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7l8j ProSAT]</span></td></tr> | ||
</table> | </table> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | Rupintrivir targets the 3C cysteine proteases of the picornaviridae family, which includes rhinoviruses and enteroviruses that cause a range of human diseases. Despite being a pan-3C protease inhibitor, rupintrivir activity is extremely weak against the homologous 3C-like protease of SARS-CoV-2. In this study, the crystal structures of rupintrivir were determined bound to enterovirus 68 (EV68) 3C protease and the 3C-like main protease (M(pro)) from SARS-CoV-2. While the EV68 3C protease-rupintrivir structure was similar to previously determined complexes with other picornavirus 3C proteases, rupintrivir bound in a unique conformation to the active site of SARS-CoV-2 M(pro) splitting the catalytic cysteine and histidine residues. This bifurcation of the catalytic dyad may provide a novel approach for inhibiting cysteine proteases. | ||
| + | |||
| + | Pan-3C Protease Inhibitor Rupintrivir Binds SARS-CoV-2 Main Protease in a Unique Binding Mode.,Lockbaum GJ, Henes M, Lee JM, Timm J, Nalivaika EA, Thompson PR, Kurt Yilmaz N, Schiffer CA Biochemistry. 2021 Sep 10. doi: 10.1021/acs.biochem.1c00414. PMID:34506130<ref>PMID:34506130</ref> | ||
| + | |||
| + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | ||
| + | </div> | ||
| + | <div class="pdbe-citations 7l8j" style="background-color:#fffaf0;"></div> | ||
| + | == References == | ||
| + | <references/> | ||
__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
Current revision
SARS-CoV-2 Main Protease (Mpro) in Complex with Rupintrivir (P21212)
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Categories: Large Structures | Henes M | Lee JM | Lockbaum GJ | Nalivaika EA | Schiffer CA | Thompson PR | Timm J | Yilmaz NK
