7T45

Structure of SARS-CoV-2 3CL protease in complex with inhibitor 7c

Summary for 7T45

• Entry DOI: 10.2210/pdb7t45/pdb
• Descriptor: 3C-like proteinase, (1S,2S)-2-{[N-({[7-(tert-butoxycarbonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, TETRAETHYLENE GLYCOL, ... (4 entities in total)
• Functional Keywords: covid-19, protease, severe acute respiratory syndrome coronavirus 2, sars-cov-2 3cl protease inhhibitors, hydrolase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• Biological source: Severe acute respiratory syndrome coronavirus 2
• Total number of polymer chains: 2
• Total formula weight: 69569.32

Authors

Lovell, S.,Kashipathy, M.M.,Battaile, K.P.,Kankanamalage, A.C.G.,Kim, Y.,Groutas, W.C.,Chang, K.O. (deposition date: 2021-12-09, release date: 2021-12-22, Last modification date: 2023-10-18)

• Primary citation: Dampalla, C.S.,Rathnayake, A.D.,Galasiti Kankanamalage, A.C.,Kim, Y.,Perera, K.D.,Nguyen, H.N.,Miller, M.J.,Madden, T.K.,Picard, H.R.,Thurman, H.A.,Kashipathy, M.M.,Liu, L.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C.; Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.; J.Med.Chem., 65:7818-7832, 2022; PubMed: 35638577; DOI: 10.1021/acs.jmedchem.2c00224

Experimental method

X-RAY DIFFRACTION (1.65 Å)