7uju: Difference between revisions
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New page: '''Unreleased structure''' The entry 7uju is ON HOLD Authors: Kovalevsky, A., Kneller, D.W., Coates, L. Description: Room-temperature X-ray structure of monomeric SARS-CoV-2 main prote... |
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==Room-temperature X-ray structure of monomeric SARS-CoV-2 main protease catalytic domain (MPro1-196) in complex with nirmatrelvir== | |||
<StructureSection load='7uju' size='340' side='right'caption='[[7uju]], [[Resolution|resolution]] 1.85Å' scene=''> | |||
== Structural highlights == | |||
<table><tr><td colspan='2'>[[7uju]] is a 2 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=7UJU OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7UJU 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> | |||
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=4WI:(1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide'>4WI</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=7uju FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7uju OCA], [https://pdbe.org/7uju PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7uju RCSB], [https://www.ebi.ac.uk/pdbsum/7uju PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7uju ProSAT]</span></td></tr> | |||
</table> | |||
<div style="background-color:#fffaf0;"> | |||
== Publication Abstract from PubMed == | |||
The monomeric catalytic domain (residues 1-199) of SARS-CoV-2 main protease (MPro(1-199)) fused to 25 amino acids of its flanking nsp4 region mediates its autoprocessing at the nsp4-MPro(1-199) junction. We report the catalytic activity and the dissociation constants of MPro(1-199) and its analogs with the covalent inhibitors GC373 and nirmatrelvir (NMV), and the estimated monomer-dimer equilibrium constants of these complexes. Mass spectrometry indicates the presence of the accumulated adduct of NMV bound to MPro(WT) and MPro(1-199) and not of GC373. A room temperature crystal structure reveals a native-like fold of the catalytic domain with an unwound oxyanion loop (E state). In contrast, the structure of a covalent complex of the catalytic domain-GC373 or NMV shows an oxyanion loop conformation (E* state) resembling the full-length mature dimer. These results suggest that the E-E* equilibrium modulates autoprocessing of the main protease when converting from a monomeric polyprotein precursor to the mature dimer. | |||
Autoprocessing and oxyanion loop reorganization upon GC373 and nirmatrelvir binding of monomeric SARS-CoV-2 main protease catalytic domain.,Nashed NT, Kneller DW, Coates L, Ghirlando R, Aniana A, Kovalevsky A, Louis JM Commun Biol. 2022 Sep 16;5(1):976. doi: 10.1038/s42003-022-03910-y. PMID:36114420<ref>PMID:36114420</ref> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
[[Category: | </div> | ||
[[Category: | <div class="pdbe-citations 7uju" style="background-color:#fffaf0;"></div> | ||
[[Category: Coates | == References == | ||
[[Category: Kovalevsky | <references/> | ||
__TOC__ | |||
</StructureSection> | |||
[[Category: Large Structures]] | |||
[[Category: Severe acute respiratory syndrome coronavirus 2]] | |||
[[Category: Coates L]] | |||
[[Category: Kneller DW]] | |||
[[Category: Kovalevsky A]] | |||
