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5wkm
From Proteopedia
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| - | '''Unreleased structure''' | ||
| - | + | ==2.25 A resolution structure of MERS 3CL protease in complex with piperidine-based peptidomimetic inhibitor 21== | |
| + | <StructureSection load='5wkm' size='340' side='right' caption='[[5wkm]], [[Resolution|resolution]] 2.25Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[5wkm]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5WKM OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5WKM FirstGlance]. <br> | ||
| + | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=B6Y:(1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic+acid'>B6Y</scene>, <scene name='pdbligand=N02:(1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic+acid'>N02</scene></td></tr> | ||
| + | <tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5wkm FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5wkm OCA], [http://pdbe.org/5wkm PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5wkm RCSB], [http://www.ebi.ac.uk/pdbsum/5wkm PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5wkm ProSAT]</span></td></tr> | ||
| + | </table> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | There are currently no approved vaccines or small molecule therapeutics available for the prophylaxis or treatment of Middle East Respiratory Syndrome coronavirus (MERS-CoV) infections. MERS-CoV 3CL protease is essential for viral replication; consequently, it is an attractive target that provides a potentially effective means of developing small molecule therapeutics for combatting MERS-CoV. We describe herein the structure-guided design and evaluation of a novel class of inhibitors of MERS-CoV 3CL protease that embody a piperidine moiety as a design element that is well-suited to exploiting favorable subsite binding interactions to attain optimal pharmacological activity and PK properties. The mechanism of action of the compounds and the structural determinants associated with binding were illuminated using X-ray crystallography. | ||
| - | + | Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element.,Galasiti Kankanamalage AC, Kim Y, Damalanka VC, Rathnayake AD, Fehr AR, Mehzabeen N, Battaile KP, Lovell S, Lushington GH, Perlman S, Chang KO, Groutas WC Eur J Med Chem. 2018 Mar 6;150:334-346. doi: 10.1016/j.ejmech.2018.03.004. PMID:29544147<ref>PMID:29544147</ref> | |
| - | + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |
| - | [[Category: | + | </div> |
| - | [[Category: Kankanamalage, A | + | <div class="pdbe-citations 5wkm" style="background-color:#fffaf0;"></div> |
| - | [[Category: | + | == References == |
| + | <references/> | ||
| + | __TOC__ | ||
| + | </StructureSection> | ||
| + | [[Category: Battaile, K P]] | ||
| + | [[Category: Chang, K O]] | ||
| + | [[Category: Groutas, W C]] | ||
| + | [[Category: Kankanamalage, A C.G]] | ||
| + | [[Category: Kim, Y]] | ||
[[Category: Lovell, S]] | [[Category: Lovell, S]] | ||
| - | [[Category: Groutas, W.C]] | ||
[[Category: Mehzabeen, N]] | [[Category: Mehzabeen, N]] | ||
| - | [[Category: | + | [[Category: Rathnayake, A D]] |
| - | [[Category: | + | [[Category: Hydrolase]] |
| - | [[Category: | + | [[Category: Hydrolase-hydrolase inhibitor complex]] |
| + | [[Category: Protease]] | ||
| + | [[Category: Protease inhhibitor]] | ||
Revision as of 05:55, 4 April 2018
2.25 A resolution structure of MERS 3CL protease in complex with piperidine-based peptidomimetic inhibitor 21
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