Binding and Unbinding Pathways of Peptide Substrates on the SARS-CoV-2 3CL Protease
Kei Moritsugu, Toru Ekimoto, Mitsunori Ikeguchi, Akinori Kidera
Abstract
) and P3_Val (peptide), followed by binding to the oxyanion hole and completed by the sequence-specific recognition at P1_Gln.
Topics & Concepts
PeptideChemistryOxyanion holeMolecular dynamicsProteaseHydrogen bondPeptide sequenceStereochemistryCrystallographyBiophysicsEnzymeBiochemistryActive siteBiologyComputational chemistryMoleculeGeneOrganic chemistryProtein Structure and DynamicsRNA and protein synthesis mechanismsComputational Drug Discovery Methods