7T40

Structure of MERS 3CL protease in complex with inhibitor 10c

Summary for 7T40

• Entry DOI: 10.2210/pdb7t40/pdb
• Descriptor: 3C-like proteinase, (1R,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, ... (5 entities in total)
• Functional Keywords: protease, mers 3cl protease inhhibitors, hydrolase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• Biological source: Middle East respiratory syndrome-related coronavirus (isolate United Kingdom/H123990006/2012) (MERS-CoV, Betacoronavirus England 1)
• Total number of polymer chains: 1
• Total formula weight: 35701.90

Authors

Lovell, S.,Liu, L.,Battaile, K.P.,Chamandi, S.D.,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 (1.7 Å)