8E65

Crystal structure of SARS-CoV-2 3CL protease in complex with a p-chlorodimethyl oxybenzene inhibitor

Summary for 8E65

Entry DOI	10.2210/pdb8e65/pdb
Descriptor	3C-like proteinase, (1S,2S)-2-[(N-{[2-(4-chlorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (3 entities in total)
Functional Keywords	hydrolase, viral protein-inhibitor complex, viral protein/inhibitor
Biological source	Severe acute respiratory syndrome coronavirus 2
Total number of polymer chains	1
Total formula weight	34646.88
Authors	Lovell, S.,Liu, L.,Battaile, K.P.,Miller, M.J.,Groutas, W.C. (deposition date: 2022-08-22, release date: 2022-09-14, Last modification date: 2024-05-01)
Primary citation	Dampalla, C.S.,Miller, M.J.,Kim, Y.,Zabiegala, A.,Nguyen, H.N.,Madden, T.K.,Thurman, H.A.,Machen, A.J.,Cooper, A.,Liu, L.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C. Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254:115376-115376, 2023 Cited by PubMed: 37080108 DOI: 10.1016/j.ejmech.2023.115376 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.8 Å)

Structure validation