6FV1

Structure of human coronavirus NL63 main protease in complex with the alpha-ketoamide (S)-N-((S)-4-(benzylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)-2-cinnamamido-4-methylpentanamide (cinnamoyl-leucine-GlnLactam-CO-CO-NH-benzyl)

Summary for 6FV1

• Entry DOI: 10.2210/pdb6fv1/pdb
• Descriptor: 3C-like proteinase, (2~{S})-4-methyl-~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide, GLYCEROL, ... (6 entities in total)
• Functional Keywords: viral protease, coronavirus, alpha-ketoamide, inhibitor, hydrolase
• Biological source: Human coronavirus NL63 (HCoV-NL63)
• Total number of polymer chains: 3
• Total formula weight: 101954.44

Authors

Zhang, L.,Hilgenfeld, R. (deposition date: 2018-02-28, release date: 2019-03-20, Last modification date: 2021-04-28)

• Primary citation: Zhang, L.,Lin, D.,Kusov, Y.,Nian, Y.,Ma, Q.,Wang, J.,von Brunn, A.,Leyssen, P.,Lanko, K.,Neyts, J.,de Wilde, A.H.,Snijder, E.J.,Liu, H.,Hilgenfeld, R.; Alpha-ketoamides as broad-spectrum inhibitors of coronavirus and enterovirus replication Structure-based design, synthesis, and activity assessment.; J.Med.Chem., 2020; PubMed: 32045235; DOI: 10.1021/acs.jmedchem.9b01828

Experimental method

X-RAY DIFFRACTION (2.3 Å)