8E64

Crystal structure of SARS-CoV-2 3CL protease in complex with a benzimidazole dimethyl sulfane inhibitor

Summary for 8E64

• Entry DOI: 10.2210/pdb8e64/pdb
• Descriptor: 3C-like proteinase, (1S,2S)-2-{[N-({2-[(1H-benzimidazol-2-yl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1~{R},2~{S})-2-[[(2~{S})-2-[[2-(1~{H}-benzimidazol-2-ylsulfanyl)-2-methyl-propoxy]carbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid;molecular oxygen, ... (4 entities in total)
• Functional Keywords: hydrolase, viral protein-inhibitor complex, viral protein/inhibitor
• Biological source: Severe acute respiratory syndrome coronavirus 2
• Total number of polymer chains: 2
• Total formula weight: 69936.77

Authors

Lovell, S.,Liu, L.,Battaile, K.P.,Madden, T.K.,Groutas, W.C. (deposition date: 2022-08-22, release date: 2022-09-14, 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 (1.75 Å)