7rc0
From Proteopedia
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==X-ray Structure of SARS-CoV-2 main protease covalently modified by compound GRL-091-20== | ==X-ray Structure of SARS-CoV-2 main protease covalently modified by compound GRL-091-20== | ||
| - | <StructureSection load='7rc0' size='340' side='right'caption='[[7rc0]]' scene=''> | + | <StructureSection load='7rc0' size='340' side='right'caption='[[7rc0]], [[Resolution|resolution]] 1.65Å' 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=7RC0 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7RC0 FirstGlance]. <br> | <table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7RC0 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7RC0 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=7rc0 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7rc0 OCA], [https://pdbe.org/7rc0 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7rc0 RCSB], [https://www.ebi.ac.uk/pdbsum/7rc0 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7rc0 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]] 1.65Å</td></tr> |
| + | <tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=4I9:5-chloro-4-methylpyridin-3-yl+1H-indole-4-carboxylate'>4I9</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</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=7rc0 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7rc0 OCA], [https://pdbe.org/7rc0 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7rc0 RCSB], [https://www.ebi.ac.uk/pdbsum/7rc0 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7rc0 ProSAT]</span></td></tr> | ||
</table> | </table> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | Here, we report the synthesis, structure-activity relationship studies, enzyme inhibition, antiviral activity, and X-ray crystallographic studies of 5-chloropyridinyl indole carboxylate derivatives as a potent class of SARS-CoV-2 chymotrypsin-like protease inhibitors. Compound 1 exhibited a SARS-CoV-2 3CLpro inhibitory IC50 value of 250 nM and an antiviral EC50 value of 2.8 muM in VeroE6 cells. Remdesivir, an RNA-dependent RNA polymerase inhibitor, showed an antiviral EC50 value of 1.2 muM in the same assay. Compound 1 showed comparable antiviral activity with remdesivir in immunocytochemistry assays. Compound 7d with an N-allyl derivative showed the most potent enzyme inhibitory IC50 value of 73 nM. To obtain molecular insight into the binding properties of these molecules, X-ray crystal structures of compounds 2, 7b, and 9d-bound to SARS-CoV 3CLpro were determined, and their binding properties were compared. | ||
| + | |||
| + | Indole Chloropyridinyl Ester-Derived SARS-CoV-2 3CLpro Inhibitors: Enzyme Inhibition, Antiviral Efficacy, Structure-Activity Relationship, and X-ray Structural Studies.,Ghosh AK, Raghavaiah J, Shahabi D, Yadav M, Anson BJ, Lendy EK, Hattori SI, Higashi-Kuwata N, Mitsuya H, Mesecar AD J Med Chem. 2021 Sep 16. doi: 10.1021/acs.jmedchem.1c01214. PMID:34528437<ref>PMID:34528437</ref> | ||
| + | |||
| + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | ||
| + | </div> | ||
| + | <div class="pdbe-citations 7rc0" style="background-color:#fffaf0;"></div> | ||
| + | == References == | ||
| + | <references/> | ||
__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
Current revision
X-ray Structure of SARS-CoV-2 main protease covalently modified by compound GRL-091-20
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