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4GHT

Crystal structure of EV71 3C proteinase in complex with AG7088

Summary for 4GHT
Entry DOI10.2210/pdb4ght/pdb
Related4GHQ 4GHV 4GHX 4GHY 4GHZ
Descriptor3C proteinase, 4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER (3 entities in total)
Functional Keywordshydrolase, cysteine proteinase, inhibitor, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological sourceHuman enterovirus 71
Cellular locationPicornain 3C: Host cytoplasm (By similarity). Protein 3B: Virion (By similarity): A9XG43
Total number of polymer chains2
Total formula weight43984.32
Authors
Chen, C.,Wu, C.,Cai, Q.,Li, N.,Peng, X.,Cai, Y.,Yin, K.,Chen, X.,Wang, X.,Zhang, R.,Liu, L.,Chen, S.,Li, J.,Lin, T. (deposition date: 2012-08-08, release date: 2013-06-26, Last modification date: 2024-11-13)
Primary citationWu, C.,Cai, Q.,Chen, C.,Li, N.,Peng, X.,Cai, Y.,Yin, K.,Chen, X.,Wang, X.,Zhang, R.,Liu, L.,Chen, S.,Li, J.,Lin, T.
Structures of Enterovirus 71 3C proteinase (strain E2004104-TW-CDC) and its complex with rupintrivir
Acta Crystallogr.,Sect.D, 69:866-871, 2013
Cited by
PubMed Abstract: The crystal structure of 3C proteinase (3C(pro)) from Enterovirus 71 (EV71) was determined in space group C2221 to 2.2 Å resolution. The fold was similar to that of 3C(pro) from other picornaviruses, but the difference in the β-ribbon reported in a previous structure was not observed. This β-ribbon was folded over the substrate-binding cleft and constituted part of the essential binding sites for interaction with the substrate. The structure of its complex with rupintrivir (AG7088), a peptidomimetic inhibitor, was also characterized in space group P212121 to 1.96 Å resolution. The inhibitor was accommodated without any spatial hindrance despite the more constricted binding site; this was confirmed by functional assays, in which the inhibitor showed comparable potency towards EV71 3C(pro) and human rhinovirus 3C(pro), which is the target that rupintrivir was designed against.
PubMed: 23633597
DOI: 10.1107/S0907444913002862
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (1.96 Å)
Structure validation

238895

数据于2025-07-16公开中

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