Unraveling the catalytic mechanism of SARS-CoV-2 papain-like protease with allosteric modulation of C270 mutation using multiscale computational approaches
Qiang Shao, Muya Xiong, Jiameng Li, Hangchen Hu, Haixia Su, Yechun Xu
Abstract
This theoretical study sheds light on the proteolysis mechanism of SARS-CoV-2 PL pro and how the C270R mutation affects the proteolysis activity, paving the way for understanding the function of PL pro and design of novel allosteric inhibitors.
Topics & Concepts
ProteolysisAllosteric regulationProteasePapainChemistryProteasesCatalytic triadMutantBiochemistryActive siteCysteine proteaseSubstrate (aquarium)StereochemistryEnzymeBiologyGeneEcologyProtein Structure and DynamicsComputational Drug Discovery MethodsAdvanced biosensing and bioanalysis techniques