8CZU

Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 16d

Summary for 8CZU

• Entry DOI: 10.2210/pdb8czu/pdb
• Descriptor: 3C-like proteinase, [(1~{S},2~{S})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate (2 entities in total)
• Functional Keywords: protease, severe acute respiratory syndrome coronavirus 2, mers 3cl protease inhhibitors, hydrolase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• Biological source: Middle East respiratory syndrome-related coronavirus
• Total number of polymer chains: 1
• Total formula weight: 34858.92

Authors

Liu, L.,Lovell, S.,Battaile, K.P.,Nguyen, H.N.,Chamandi, S.D.,Picard, H.R.,Madden, T.K.,Thruman, H.A.,Kim, Y.,Groutas, W.C.,Chang, K.O. (deposition date: 2022-05-25, release date: 2022-06-22, Last modification date: 2023-10-25)

• Primary citation: Dampalla, C.S.,Nguyen, H.N.,Rathnayake, A.D.,Kim, Y.,Perera, K.D.,Madden, T.K.,Thurman, H.A.,Machen, A.J.,Kashipathy, M.M.,Liu, L.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C.; Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.; Acs Pharmacol Transl Sci, 6:181-194, 2023; PubMed: 36654747; DOI: 10.1021/acsptsci.2c00206

Experimental method

X-RAY DIFFRACTION (2.7 Å)