8E6B

Crystal structure of MERS 3CL protease in complex with a dimethyl sulfinyl benzene inhibitor

Summary for 8E6B

• Entry DOI: 10.2210/pdb8e6b/pdb
• Descriptor: Orf1a protein, N~2~-(ethoxycarbonyl)-N-{(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide, (2~{S})-2-[[(2~{S})-4-methyl-2-[[2-methyl-2-[oxidanyl(phenyl)-$l^{3}-sulfanyl]propoxy]carbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid, ... (4 entities in total)
• Functional Keywords: protease, protease inhhibitors, hydrolase, viral protein-inhibitor complex, viral protein/inhibitor
• Biological source: Middle East respiratory syndrome-related coronavirus
• Total number of polymer chains: 2
• Total formula weight: 70931.26

Authors

Liu, L.,Lovell, S.,Battaile, K.P.,Dampalla, C.S.,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 (1.55 Å)