5C1U

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

5C1U の概要

• エントリーDOI: 10.2210/pdb5c1u/pdb
• 関連するPDBエントリー: 4GHQ 4GHT 5C1X 5C1Y 5C20
• 分子名称: 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)
• 機能のキーワード: hydrolase, cysteine proteinase, inhibitor, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: Enterovirus A71
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 43740.13

構造登録者

Zhang, L.,Huang, G.,Cai, Q.,Zhao, C.,Ren, H.,Li, P.,Li, N.,Chen, S.,Li, J.,Lin, T. (登録日: 2015-06-15, 公開日: 2016-06-01, 最終更新日: 2024-11-06)

主引用文献

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

実験手法

X-RAY DIFFRACTION (1.49 Å)