Publications by authors named "Jonathan Pletzer-Zelgert"
LifeSoaks: a tool for analyzing solvent channels in protein crystals and obstacles for soaking experiments.
Acta Crystallogr D Struct Biol
September 2023
Due to the structural complexity of proteins, their corresponding crystal arrangements generally contain a significant amount of solvent-occupied space. These areas allow a certain degree of intracrystalline protein flexibility and mobility of solutes. Therefore, knowledge of the geometry of solvent-filled channels and cavities is essential whenever the dynamics inside a crystal are of interest.
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- COVID-19, caused by SARS-CoV-2, is a severe global health crisis with no direct treatment available.
- Researchers conducted a high-throughput x-ray crystallography screen on repurposed drug libraries targeting the virus's main protease, which is crucial for its replication.
- They identified 37 compounds that bind to the protease and found two promising allosteric binding sites, with several compounds showing antiviral activity without toxicity in further tests.