9ATF
Crystal structure of MERS 3CL protease in complex with a 1-methyl-4,4-difluorocyclohexyl 2-pyrrolidone inhibitor
This is a non-PDB format compatible entry.
Summary for 9ATF
Entry DOI | 10.2210/pdb9atf/pdb |
Descriptor | 3C-like proteinase nsp5, (1S,2S)-2-({N-[({(2S)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1R,2S)-2-({N-[({(2S)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, ... (4 entities in total) |
Functional Keywords | mers, 3cl protease inhibitors, covid-19, viral protein, hydrolase-inhibitor complex, hydrolase/inhibitor |
Biological source | Middle East respiratory syndrome-related coronavirus |
Total number of polymer chains | 1 |
Total formula weight | 35563.63 |
Authors | Liu, L.,Lovell, S.,Battaile, K.P.,Dampalla, C.S.,Groutas, W.C. (deposition date: 2024-02-26, release date: 2024-07-10, Last modification date: 2024-08-07) |
Primary citation | Dampalla, C.S.,Kim, Y.,Zabiegala, A.,Howard, D.J.,Nguyen, H.N.,Madden, T.K.,Thurman, H.A.,Cooper, A.,Liu, L.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C. Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67:11937-11956, 2024 Cited by PubMed: 38953866DOI: 10.1021/acs.jmedchem.4c00551 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.5 Å) |
Structure validation
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