Inhibition of SARS-CoV-2 main protease by allosteric drug-binding

…, C Rogers, D Melo, JJ Zaitsev-Doyle, J Knoska… - 2020 - xfel.tind.io
The coronavirus disease (COVID-19) caused by SARS-CoV-2 is creating tremendous health
problems and economical challenges for mankind. To date, no effective drug is available to …

Massive X-ray screening reveals two allosteric drug binding sites of SARS-CoV-2 main protease

…, C Rogers, D Melo, JJ Zaitsev-Doyle, J Knoska… - bioRxiv, 2020 - biorxiv.org
The coronavirus disease (COVID-19) caused by SARS-CoV-2 is creating tremendous health
problems and economical challenges for mankind. To date, no effective drug is available to …

Catalytic cleavage of HEAT and subsequent covalent binding of the tetralone moiety by the SARS-CoV-2 main protease

…, D Melo, JJ Zaitsev-Doyle, B Norton-Baker, J Knoska… - bioRxiv, 2020 - biorxiv.org
Here we present the crystal structure of SARS-CoV-2 main protease (M pro ) covalently
bound to 2-methyl-1-tetralone. This complex was obtained by co-crystallization of M pro with …

Catalytic cleavage of HEAT and subsequent covalent binding of the tetralone moiety by the SARS-CoV-2 main protease (preprint)

…, D Melo, JJ Zaitsev-Doyle, B Norton-Baker, J Knoska… - 2020 - pesquisa.bvsalud.org
Here we present the crystal structure of SARS-CoV-2 main protease (Mpro) covalently bound
to 2-methyl-1-tetralone. This complex was obtained by co-crystallization of Mpro with HEAT …

[HTML][HTML] Using photocaging for fast time-resolved structural biology studies

DCF Monteiro, E Amoah, C Rogers… - … Section D: Structural …, 2021 - scripts.iucr.org
Careful selection of photocaging approaches is critical to achieve fast and well synchronized
reaction initiation and perform successful time-resolved structural biology experiments. This …

[HTML][HTML] Pre-clustering data sets using cluster4x improves the signal-to-noise ratio of high-throughput crystallography drug-screening analysis

HM Ginn - Acta Crystallographica Section D: Structural Biology, 2020 - scripts.iucr.org
… Each data set has an associated model with J C α atoms with 3D coordinate vectors c j,n
in real space. J n atoms in data set n have been modelled for every C α atom j, and JJ n …

[HTML][HTML] Observation of substrate diffusion and ligand binding in enzyme crystals using high-repetition-rate mix-and-inject serial crystallography

…, R Jernigan, H Kirkwood, M Kloos, J Koliyadu… - IUCrJ, 2021 - scripts.iucr.org
Here, we illustrate what happens inside the catalytic cleft of an enzyme when substrate or
ligand binds on single-millisecond timescales. The initial phase of the enzymatic cycle is …

Identification of inhibitors of SARS-CoV-2 3CL-pro enzymatic activity using a small molecule in vitro repurposing screen

M Kuzikov, E Costanzi, J Reinshagen… - ACS pharmacology & …, 2021 - ACS Publications
Compound repurposing is an important strategy for the identification of effective treatment
options against SARS-CoV-2 infection and COVID-19 disease. In this regard, SARS-CoV-2 …

Direct Observation of the Mechanism of Antibiotic Resistance by Mix-and-Inject at the European XFEL

…, R Jernigan, H Kirkwood, M Kloos, J Koliyadu… - bioRxiv, 2020 - biorxiv.org
In this study, we follow the diffusion and buildup of occupancy of the substrate ceftriaxone in
M. tuberculosis β-lactamase BlaC microcrystals by structural analysis of the enzyme …

[PDF][PDF] Massive X-ray screening reveals two allosteric drug binding sites of SARS-1 CoV-2 main protease 2

A Hänle, M Groessler, H Fleckenstein, F Trost… - academia.edu
85 The coronavirus disease (COVID-19) caused by SARS-CoV-2 is creating 86 tremendous
health problems and economical challenges for mankind. To date, no 87 effective drug is …