Our previous molecular dynamics study showed that Asp187 played an important role in interacting with the catalytic histidine in different 3CLpro/substrate complexes [ 39 ], presenting extremely significant hydrogen bonds (hydrogen bonding occupancy above 50%) [ 39 ].
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3-Chymotrypsin-like Protease (3CLpro) of SARS-CoV-2: Validation as a Molecular Target, Proposal of a Novel Catalytic Mechanism, and Inhibitors in Preclinical and Clinical Trials.
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