7LKU

1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3b (deuterated analog of inhibitor 2a)

Summary for 7LKU

• Entry DOI: 10.2210/pdb7lku/pdb
• Descriptor: 3C-like proteinase, (1R,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, ... (6 entities in total)
• Functional Keywords: covid-19, protease, severe acute respiratory syndrome coronavirus 2, sars-cov-2 3cl protease inhhibitors, hydrolase-inhibitor complex, hydrolase/inhibitor
• Biological source: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV)
• Total number of polymer chains: 2
• Total formula weight: 70264.26

Authors

Lovell, S.,Kashipathy, M.M.,Battaile, K.P.,Chamandi, S.D.,Rathnayake, A.D.,Nguyen, H.N.,Baird, M.A.,Kim, Y.,Shadipeni, N.,Chang, K.O.,Groutas, W.C. (deposition date: 2021-02-02, release date: 2021-02-17, Last modification date: 2023-10-18)

• Primary citation: Dampalla, C.S.,Kim, Y.,Bickmeier, N.,Rathnayake, A.D.,Nguyen, H.N.,Zheng, J.,Kashipathy, M.M.,Baird, M.A.,Battaile, K.P.,Lovell, S.,Perlman, S.,Chang, K.O.,Groutas, W.C.; Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease.; J.Med.Chem., 64:10047-10058, 2021; PubMed: 34213885; DOI: 10.1021/acs.jmedchem.1c00319

Experimental method

X-RAY DIFFRACTION (1.65 Å)