5C1U

Crystal structure of EV71 3C Proteinase in complex with Compound Xb

Summary for 5C1U

• Entry DOI: 10.2210/pdb5c1u/pdb
• Related: 4GHQ 4GHT 5C1X 5C1Y 5C20
• Descriptor: 3C proteinase, (2S)-2-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-N-[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-phenyl-propanamide (3 entities in total)
• Functional Keywords: hydrolase, cysteine proteinase, inhibitor, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• Biological source: Enterovirus A71
• Total number of polymer chains: 2
• Total formula weight: 43740.13

Authors

Zhang, L.,Huang, G.,Cai, Q.,Zhao, C.,Ren, H.,Li, P.,Li, N.,Chen, S.,Li, J.,Lin, T. (deposition date: 2015-06-15, release date: 2016-06-01, Last modification date: 2024-11-06)

Primary citation

Zhang, L.,Huang, G.,Cai, Q.,Zhao, C.,Tang, L.,Ren, H.,Li, P.,Li, N.,Huang, J.,Chen, X.,Guan, Y.,You, H.,Chen, S.,Li, J.,Lin, T.
Optimize the interactions at S4 with efficient inhibitors targeting 3C proteinase from enterovirus 71
J.Mol.Recognit., 29:520-527, 2016

PubMed Abstract: Enterovirus 71 (EV71) is the causative agent of hand, foot and mouth disease and can spread its infections to the central nervous and other systems with severe consequences. The replication of EV71 depends on its 3C proteinase (3C ), a significant drug target. By X-ray crystallography and functional assays, the interactions between inhibitors and EV71 3C were evaluated. It was shown that improved interactions at S4 for the substrate binding could significantly enhance the potency. A new series of potent inhibitors with high ligand efficiency was generated for developing antivirals to treat and control the EV71-associated diseases. Copyright © 2016 John Wiley & Sons, Ltd.

PubMed: 27185390
DOI: 10.1002/jmr.2551

Experimental method

X-RAY DIFFRACTION (1.49 Å)