8E6E

Crystal structure of MERS 3CL protease in complex with a phenyl sulfane inhibitor

Summary for 8E6E

• Entry DOI: 10.2210/pdb8e6e/pdb
• Descriptor: Orf1a protein, 2-phenylsulfanylethyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid, ... (4 entities in total)
• Functional Keywords: hydrolase, viral protein-inhibitor complex, viral protein/inhibitor
• Biological source: Middle East respiratory syndrome-related coronavirus
• Total number of polymer chains: 1
• Total formula weight: 35377.53

Authors

Liu, L.,Lovell, S.,Battaile, K.P.,Madden, T.K.,Groutas, W.C. (deposition date: 2022-08-22, release date: 2022-09-07, Last modification date: 2024-05-01)

• Primary citation: Dampalla, C.S.,Miller, M.J.,Kim, Y.,Zabiegala, A.,Nguyen, H.N.,Madden, T.K.,Thurman, H.A.,Machen, A.J.,Cooper, A.,Liu, L.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C.; Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).; Eur.J.Med.Chem., 254:115376-115376, 2023; PubMed: 37080108; DOI: 10.1016/j.ejmech.2023.115376

Experimental method

X-RAY DIFFRACTION (1.5 Å)