
pmid: 26055715
pmc: PMC4528106
All coronaviruses, including the recently emerged Middle East respiratory syndrome coronavirus (MERS-CoV) from the β-CoV subgroup, require the proteolytic activity of the nsp5 protease (also known as 3C-like protease, 3CL(pro)) during virus replication, making it a high value target for the development of anti-coronavirus therapeutics. Kinetic studies indicate that in contrast to 3CL(pro) from other β-CoV 2c members, including HKU4 and HKU5, MERS-CoV 3CL(pro) is less efficient at processing a peptide substrate due to MERS-CoV 3CL(pro) being a weakly associated dimer. Conversely, HKU4, HKU5, and SARS-CoV 3CL(pro) enzymes are tightly associated dimers. Analytical ultracentrifugation studies support that MERS-CoV 3CL(pro) is a weakly associated dimer (Kd ∼52 μm) with a slow off-rate. Peptidomimetic inhibitors of MERS-CoV 3CL(pro) were synthesized and utilized in analytical ultracentrifugation experiments and demonstrate that MERS-CoV 3CL(pro) undergoes significant ligand-induced dimerization. Kinetic studies also revealed that designed reversible inhibitors act as activators at a low compound concentration as a result of induced dimerization. Primary sequence comparisons and x-ray structural analyses of two MERS-CoV 3CLpro and inhibitor complexes, determined to 1.6 Å, reveal remarkable structural similarity of the dimer interface with 3CL(pro) from HKU4-CoV and HKU5-CoV. Despite this structural similarity, substantial differences in the dimerization ability suggest that long range interactions by the nonconserved amino acids distant from the dimer interface may control MERS-CoV 3CL(pro) dimerization. Activation of MERS-CoV 3CL(pro) through ligand-induced dimerization appears to be unique within the genogroup 2c and may potentially increase the complexity in the development of MERS-CoV 3CL(pro) inhibitors as antiviral agents.
Molecular Sequence Data, Gene Expression, Crystallography, X-Ray, Ligands, Antiviral Agents, Recombinant Proteins, Substrate Specificity, Molecular Docking Simulation, Cysteine Endopeptidases, Kinetics, Viral Proteins, Protein Structure and Folding, Escherichia coli, Middle East Respiratory Syndrome Coronavirus, Amino Acid Sequence, Peptidomimetics, Protein Multimerization, Hydrophobic and Hydrophilic Interactions, Sequence Alignment, Coronavirus 3C Proteases
Molecular Sequence Data, Gene Expression, Crystallography, X-Ray, Ligands, Antiviral Agents, Recombinant Proteins, Substrate Specificity, Molecular Docking Simulation, Cysteine Endopeptidases, Kinetics, Viral Proteins, Protein Structure and Folding, Escherichia coli, Middle East Respiratory Syndrome Coronavirus, Amino Acid Sequence, Peptidomimetics, Protein Multimerization, Hydrophobic and Hydrophilic Interactions, Sequence Alignment, Coronavirus 3C Proteases
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