7JSU

Crystal structure of SARS-CoV-2 3CL protease in complex with GC376

Summary for 7JSU

• Entry DOI: 10.2210/pdb7jsu/pdb
• Descriptor: 3C-like proteinase, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide, PHOSPHATE ION, ... (4 entities in total)
• Functional Keywords: sars-cov-2 3cl protease, viral protein, hydrolase-inhibitor complex, hydrolase/inhibitor
• Biological source: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV, SARS-CoV-2, COVID-19 virus)
• Total number of polymer chains: 1
• Total formula weight: 34420.98

Authors

Iketani, S.,Forouhar, F.,Liu, H.,Hong, S.J.,Lin, F.-Y.,Nair, M.S.,Zask, A.,Xing, L.,Stockwell, B.R.,Chavez, A.,Ho, D.D. (deposition date: 2020-08-16, release date: 2021-03-10, Last modification date: 2024-04-03)

Primary citation

Iketani, S.,Forouhar, F.,Liu, H.,Hong, S.J.,Lin, F.Y.,Nair, M.S.,Zask, A.,Huang, Y.,Xing, L.,Stockwell, B.R.,Chavez, A.,Ho, D.D.
Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors.
Nat Commun, 12:2016-2016, 2021

PubMed Abstract: We report the identification of three structurally diverse compounds - compound 4, GC376, and MAC-5576 - as inhibitors of the SARS-CoV-2 3CL protease. Structures of each of these compounds in complex with the protease revealed strategies for further development, as well as general principles for designing SARS-CoV-2 3CL protease inhibitors. These compounds may therefore serve as leads for the basis of building effective SARS-CoV-2 3CL protease inhibitors.

PubMed: 33795671
DOI: 10.1038/s41467-021-22362-2

Experimental method

X-RAY DIFFRACTION (1.83 Å)