7LKW
1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3d (deuterated analog of inhibitor 3c)
Summary for 7LKW
Entry DOI | 10.2210/pdb7lkw/pdb |
Descriptor | 3C-like proteinase, (1R,2S)-2-((S)-2-(((((1R,3S,5S)-bicyclo[3.3.1]non-6-en-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]non-6-en-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 | 70386.62 |
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 Cited by PubMed: 34213885DOI: 10.1021/acs.jmedchem.1c00319 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.7 Å) |
Structure validation
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