8ZQ8

SARS-Cov-2 3CL protease in complex with macrocyclic inhibitor CG-1039

This is a non-PDB format compatible entry.

Summary for 8ZQ8

• Entry DOI: 10.2210/pdb8zq8/pdb
• Descriptor: 3C-like proteinase nsp5, CG-1039 (3 entities in total)
• Functional Keywords: the main protease, 3c-like protease, viral protein
• Biological source: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV, SARS-CoV-2)
• Total number of polymer chains: 1
• Total formula weight: 35316.23

Authors

Chen, X.,Hou, K.,Tang, X. (deposition date: 2024-06-01, release date: 2025-06-11, Last modification date: 2026-06-24)

Primary citation

Tang, X.,Hou, K.,Chen, X.,Fan, W.,Wu, H.,Lu, C.,He, G.X.
Discovery of macrocyclic covalent inhibitors for severe acute respiratory syndrome coronavirus 2 3CL protease.
Bioorg.Med.Chem., 111:117846-117846, 2024

PubMed Abstract: The coronavirus disease caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has been spread worldwide for more than 3 years. Although the hospitalization rate and mortality have decreased dramatically due to wide vaccination effort and improved treatment options, the disease is still a global health issue due to constant viral mutations, causing negative impact on social and economic activities. In addition, long COVID and complications arising from COVID-19 weeks after infection have become a concern for public health experts. Therefore, better treatments for COVID-19 are still needed. Herein, we describe a class of macrocyclic peptidomimetic compounds that are potent inhibitors of SARS-Cov-2 3CL protease (3CL). Significantly, some of the compounds showed a higher stability against human liver microsomes (HLM t > 180 min) and may be suitable for oral administration without the need for a pharmacokinetic (PK) boosting agent such as ritonavir.

PubMed: 39106653
DOI: 10.1016/j.bmc.2024.117846

Experimental method

X-RAY DIFFRACTION (1.77 Å)