6w5h: Difference between revisions
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<StructureSection load='6w5h' size='340' side='right'caption='[[6w5h]], [[Resolution|resolution]] 1.85Å' scene=''> | <StructureSection load='6w5h' size='340' side='right'caption='[[6w5h]], [[Resolution|resolution]] 1.85Å' scene=''> | ||
== Structural highlights == | == Structural highlights == | ||
<table><tr><td colspan='2'> | <table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6W5H OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6W5H 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]] 1.85Å</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]] 1.85Å</td></tr> | ||
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=TKP:2-(3-chlorophenyl)-2-methylpropyl+[(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate'>TKP</scene></td></tr> | <tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=TKP:2-(3-chlorophenyl)-2-methylpropyl+[(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate'>TKP</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=6w5h FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6w5h OCA], [https://pdbe.org/6w5h PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6w5h RCSB], [https://www.ebi.ac.uk/pdbsum/6w5h PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6w5h ProSAT]</span></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=6w5h FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6w5h OCA], [https://pdbe.org/6w5h PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6w5h RCSB], [https://www.ebi.ac.uk/pdbsum/6w5h PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6w5h ProSAT]</span></td></tr> | ||
</table> | </table> | ||
<div style="background-color:#fffaf0;"> | <div style="background-color:#fffaf0;"> | ||
== Publication Abstract from PubMed == | == Publication Abstract from PubMed == | ||
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</StructureSection> | </StructureSection> | ||
[[Category: Large Structures]] | [[Category: Large Structures]] | ||
[[Category: Battaile KP]] | [[Category: Battaile KP]] | ||
[[Category: Chang KO]] | [[Category: Chang KO]] | ||
Latest revision as of 13:37, 23 October 2024
1.85 A resolution structure of Norovirus 3CL protease in complex with inhibitor 5d1.85 A resolution structure of Norovirus 3CL protease in complex with inhibitor 5d
Structural highlights
Publication Abstract from PubMedAcute gastroenteritis caused by noroviruses has a major impact on public health worldwide in terms of morbidity, mortality, and economic burden. The disease impacts most severely immunocompromised patients, the elderly, and children. The current lack of approved vaccines and small-molecule therapeutics for the treatment and prophylaxis of norovirus infections underscores the need for the development of norovirus-specific drugs. The studies described herein entail the use of the gem-dimethyl moiety as a means of improving the pharmacological activity and physicochemical properties of a dipeptidyl series of transition state inhibitors of norovirus 3CL protease, an enzyme essential for viral replication. Several compounds were found to be potent inhibitors of the enzyme in biochemical and cell-based assays. The pharmacological activity and cellular permeability of the inhibitors were found to be sensitive to the location of the gem-dimethyl group. Structure-Guided Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease.,Rathnayake AD, Kim Y, Dampalla CS, Nguyen HN, Jesri AM, Kashipathy MM, Lushington GH, Battaile KP, Lovell S, Chang KO, Groutas WC J Med Chem. 2020 Sep 18. doi: 10.1021/acs.jmedchem.0c01252. PMID:32945669[1] From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See AlsoReferences
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