7DNC

Crystal structure of EV71 3C proteinase in complex with a novel inhibitor

Summary for 7DNC

Entry DOI	10.2210/pdb7dnc/pdb
Descriptor	3C protease, ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide (3 entities in total)
Functional Keywords	3cpro, inhibitor, complex, hydrolase
Biological source	Human enterovirus 71 (EV71)
Total number of polymer chains	1
Total formula weight	20586.60
Authors	Xie, H.,Su, H.X.,Li, M.J.,Xu, Y.C. (deposition date: 2020-12-09, release date: 2021-05-05, Last modification date: 2023-11-29)
Primary citation	Dai, W.,Jochmans, D.,Xie, H.,Yang, H.,Li, J.,Su, H.,Chang, D.,Wang, J.,Peng, J.,Zhu, L.,Nian, Y.,Hilgenfeld, R.,Jiang, H.,Chen, K.,Zhang, L.,Xu, Y.,Neyts, J.,Liu, H. Design, Synthesis, and Biological Evaluation of Peptidomimetic Aldehydes as Broad-Spectrum Inhibitors against Enterovirus and SARS-CoV-2. J.Med.Chem., 65:2794-2808, 2022 Cited by PubMed: 33872498 DOI: 10.1021/acs.jmedchem.0c02258 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.17 Å)

Structure validation