9ATG

Crystal structure of MERS 3CL protease in complex with a 2,2-difluoro-5-methylbenzo[1,3]dioxole 2-pyrrolidone inhibitor

This is a non-PDB format compatible entry.

Summary for 9ATG

• Entry DOI: 10.2210/pdb9atg/pdb
• Descriptor: 3C-like proteinase nsp5, (1S,2S)-2-({N-[({(2S)-1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)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-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)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: 35639.56

Authors

Liu, L.,Lovell, S.,Battaile, K.P.,Dampalla, C.S.,Groutas, W.C. (deposition date: 2024-02-26, release date: 2024-07-10)

• 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., 2024; PubMed: 38953866; DOI: 10.1021/acs.jmedchem.4c00551

Experimental method

X-RAY DIFFRACTION (1.75 Å)