6LKA

Crystal Structure of EV71-3C protease with a Novel Macrocyclic Compounds

Summary for 6LKA

• Entry DOI: 10.2210/pdb6lka/pdb
• Descriptor: 3C proteinase, ~{N}-[(2~{S})-1-[[(2~{S},3~{S},6~{S},7~{Z},12~{E})-4,9-bis(oxidanylidene)-6-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]-2-phenyl-1,10-dioxa-5-azacyclopentadeca-7,12-dien-3-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (3 entities in total)
• Functional Keywords: enterovirus 71, 3c protease inhibitor, hydrolase inhibitor, virus, hydrolase
• Biological source: Enterovirus A71
• Total number of polymer chains: 1
• Total formula weight: 20611.71

Authors

Li, P.,Wu, S.Q.,Xiao, T.Y.C.,Li, Y.L.,Su, Z.M.,Hao, F.,Hu, G.P.,Hu, J.,Lin, F.S.,Chen, X.S.,Gu, Z.X.,He, H.Y.,Li, J.,Chen, S.H. (deposition date: 2019-12-18, release date: 2020-06-17, Last modification date: 2024-11-20)

Primary citation

Li, P.,Wu, S.,Xiao, T.,Li, Y.,Su, Z.,Wei, W.,Hao, F.,Hu, G.,Lin, F.,Chen, X.,Gu, Z.,Lin, T.,He, H.,Li, J.,Chen, S.
Design, synthesis, and evaluation of a novel macrocyclic anti-EV71 agent.
Bioorg.Med.Chem., 28:115551-115551, 2020

PubMed Abstract: We describe here the design, synthesis, and evaluation of a macrocyclic peptidomimetic as a potent agent targeting enterovirus A71 (EV71). The compound has a 15-membered macrocyclic ring in a defined conformation. Yamaguchi esterification reaction was used to close the 15-membered macrocycle instead of the typical Ru-catalyzed ring-closing olefin metathesis reaction. The crystallographic characterization of the complex between this compound and its target, 3C protease from EV71, validated the design and paved the way for the generation of a new series of anti-EV71 agents.

PubMed: 32503695
DOI: 10.1016/j.bmc.2020.115551

Experimental method

X-RAY DIFFRACTION (2.033 Å)