Garza-López, Roberto A. and Kozak, John J. and Gray, Harry B. (2020) Copper(II) Inhibition of the SARS-CoV-2 Main Protease. American Chemical Society . (Unpublished) https://resolver.caltech.edu/CaltechAUTHORS:20210629-204239084
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Abstract
In an analysis of the structural stability of the coronavirus main protease (Mpro), we identified regions of the protein that could be disabled by cobalt(III)-cation binding to histidines and cysteines [1]. Here we have extended our work to include copper(II) chelates, which we have docked to HIS 41 and CYS 145 in the Mpro active-site region. We have found stable docked structures where Cu(II) could readily bond to the CYS 145 thiolate, which would be lethal to the enzyme. We also started studying the Spike Protein, PDB ID: 6VXX and the region around the D614G mutant.
| Item Type: | Report or Paper (Discussion Paper) | ||||||||||||||
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| Additional Information: | The content is available under CC BY NC ND 4.0 License. Jul 21, 2020 Version 1. Work at Caltech was supported by the Arnold and Mabel Beckman Foundation. Support at Pomona College was provided by the Howard Hughes Medical Institute Research Program and a Sontag Research Fellowship Award. Molecular graphics and analyses performed with UCSF Chimera, developed by the Resource for Biocomputing, Visualization, and Informatics at the University of California, San Francisco, with support from NIH P41-GM103311. Molecular graphics and analyses performed with UCSF ChimeraX, developed by the Resource for Biocomputing, Visualization, and Informatics at the University of California, San Francisco, with support from National Institutes of Health R01-GM129325 and the Office of Cyber Infrastructure and Computational Biology, National Institute of Allergy and Infectious Diseases. The author(s) have declared they have no conflict of interest with regard to this content. The author(s) have declared ethics committee/IRB approval is not relevant to this content. | ||||||||||||||
| Group: | COVID-19 | ||||||||||||||
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| Subject Keywords: | SARS-CoV-2; Main Protease; Inhibition; Copper(II) ligands; Mpro; HIS 41; CYS 145; 6LU7; 6VXX; Homodimer; Schiff base; AutoDock Vina; Spike Protein; Spike glycoprotein | ||||||||||||||
| PubMed Central ID: | PMC7668746 | ||||||||||||||
| DOI: | 10.26434/chemrxiv.12673436.v1 | ||||||||||||||
| Record Number: | CaltechAUTHORS:20210629-204239084 | ||||||||||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20210629-204239084 | ||||||||||||||
| Official Citation: | Garza-Lopez RA, Kozak JJ, Gray HB. Copper(II) Inhibition of the SARS-CoV-2 Main Protease. ChemRxiv. Cambridge: Cambridge Open Engage; 2020; This content is a preprint and has not been peer-reviewed. | ||||||||||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||||||||||
| ID Code: | 109656 | ||||||||||||||
| Collection: | CaltechAUTHORS | ||||||||||||||
| Deposited By: | Tony Diaz | ||||||||||||||
| Deposited On: | 29 Jun 2021 22:27 | ||||||||||||||
| Last Modified: | 16 Nov 2021 19:37 |
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