8E6D

Crystal structure of MERS 3CL protease in complex with a p-fluorophenyl dimethyl sulfane inhibitor

Summary for 8E6D

Entry DOI	10.2210/pdb8e6d/pdb
Descriptor	Orf1a protein, (1R,2S)-2-{[N-({2-[(4-fluorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (3 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	1
Total formula weight	34891.93
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 Cited by PubMed: 37080108 DOI: 10.1016/j.ejmech.2023.115376 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.7 Å)

Structure validation