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7T41

Structure of MERS 3CL protease in complex with inhibitor 14c

Summary for 7T41
Entry DOI10.2210/pdb7t41/pdb
Descriptor3C-like proteinase, (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, ... (4 entities in total)
Functional Keywordscovid-19, protease, mers 3cl protease inhhibitors, hydrolase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological sourceMiddle East respiratory syndrome-related coronavirus (isolate United Kingdom/H123990006/2012) (MERS-CoV, Betacoronavirus England 1)
Total number of polymer chains1
Total formula weight35439.51
Authors
Lovell, S.,Kashipathy, M.M.,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 citationDampalla, 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
Cited by
PubMed: 35638577
DOI: 10.1021/acs.jmedchem.2c00224
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (2.1 Å)
Structure validation

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