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Novobiocin Defines an Asn28 Allosteric Pocket that Governs SARS-CoV-2 Main Protease Activity
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DOI：10.1016/j.ejmech.2026.118919.png)
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Abstract
En 中文
• Structure-based screening found a druggable non-catalytic pocket around Asn28 in SARS-CoV-2 3CLpro. • Novobiocin was found to be a stable ligand with favorable binding energetics for this pocket. • Biophysical and enzymatic studies demonstrated sub-micromolar binding affinity and inhibitory efficacy. • Protease dimerization and catalytic turnover were selectively decreased by ligand binding. • Kinetic, thermodynamic, and modelling data indicate that 3CLpro activity is regulated through an allosteric site.
Keywords:
3CLpro
allosteric pocket
Novobiocin
SARS-CoV-2
protease inhibition
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5.9
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1.7W
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6.0W
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