6LQD

Structure of Enterovirus 71 in complex with NLD-22

Summary for 6LQD

• Entry DOI: 10.2210/pdb6lqd/pdb
• EMDB information: 0943
• Descriptor: Capsid protein VP1, Capsid protein VP2, Capsid protein VP3, ... (5 entities in total)
• Functional Keywords: inhibitor, virus
• Biological source: Human enterovirus 71 (EV71); More
• Total number of polymer chains: 4
• Total formula weight: 94859.92

Authors

Zhang, M.,Sun, Y.,Wang, X.,Guo, Y.,Rao, Z. (deposition date: 2020-01-13, release date: 2020-03-11, Last modification date: 2024-03-27)

Primary citation

Zhang, M.,Wang, Y.,He, W.,Sun, Y.,Guo, Y.,Zhong, W.,Gao, Q.,Liao, M.,Wang, X.,Cai, Y.,Guo, Y.,Rao, Z.
Design, Synthesis, and Evaluation of Novel Enterovirus 71 Inhibitors as Therapeutic Drug Leads for the Treatment of Human Hand, Foot, and Mouth Disease.
J.Med.Chem., 63:1233-1244, 2020

PubMed Abstract: Human hand, foot, and mouth disease (HFMD) is a serious public health threat with high infection rates in children and infants who reside in Asia and the Pacific regions, and no effective drugs are currently available. Enterovirus 71 (EV71) and coxsackievirus A16 are the major etiological pathogens. Based on an essential hydrophobic pocket on the viral capsid protein VP1, we designed and synthesized a series of small molecular weight compounds as inhibitors of EV71. A potential drug candidate named exhibited excellent antiviral activity (with an EC of 5.056 nM and a 100% protection rate for mice at a dose of 20 mg/kg) and low toxicity. had a favorable pharmacokinetic profile. High-resolution cryo-electron microscopy structural analysis confirmed bound to the hydrophobic pocket in VP1 to block viral infection. In general, was indicated to be a promising potential drug candidate for the treatment of HFMD.

PubMed: 31939669
DOI: 10.1021/acs.jmedchem.9b01414

Experimental method

ELECTRON MICROSCOPY (3.264 Å)