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Article

Quantitative Assessment of Energetic Contributions of Residues in a SARS-CoV-2 Viral Enzyme/Nanobody Interface.

Journal of chemical information and modeling - 25 Mar 2024

Kumar Amit, Vashisth Harish

Abstract excerpt

The highly conserved protease enzyme from SARS-CoV-2 (MPro) is crucial for viral replication and is an attractive target for the design of novel inhibitory compounds. MPro is known to be conformationally flexible and has been stabilized in an extended conformation in a complex with a novel nanobody (NB2B4), which inhibits the dimerization of the enzyme via binding to an allosteric site. However, the energetic...

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PMID: 38460144
DOI: 10.1021/acs.jcim.3c01933
PMCID: PMC10966652

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