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Title: Plasticity of the 340-loop in influenza neuraminidase offers new insight for antiviral drug development
Authors: Han, Nanyu
Ng, Justin Tze Yang
Li, Yanpeng
Mu, Yuguang
Huang, Zunxi
Keywords: Science::Biological sciences
Issue Date: 2020
Source: Han, N., Ng, J. T. Y., Li, Y., Mu, Y., & Huang, Z. (2020). Plasticity of the 340-Loop in Influenza Neuraminidase Offers New Insight for Antiviral Drug Development. International Journal of Molecular Sciences, 21(16), 5655-. doi:10.3390/ijms21165655
Journal: International journal of molecular sciences
Abstract: The recently discovered 340-cavity in influenza neuraminidase (NA) N6 and N7 subtypes has introduced new possibilities for rational structure-based drug design. However, the plasticity of the 340-loop (residues 342-347) and the role of the 340-loop in NA activity and substrate binding have not been deeply exploited. Here, we investigate the mechanism of 340-cavity formation and demonstrate for the first time that seven of nine NA subtypes are able to adopt an open 340-cavity over 1.8 μs total molecular dynamics simulation time. The finding that the 340-loop plays a role in the sialic acid binding pathway suggests that the 340-cavity can function as a druggable pocket. Comparing the open and closed conformations of the 340-loop, the side chain orientation of residue 344 was found to govern the formation of the 340-cavity. Additionally, the conserved calcium ion was found to substantially influence the stability of the 340-loop. Our study provides dynamical evidence supporting the 340-cavity as a druggable hotspot at the atomic level and offers new structural insight in designing antiviral drugs.
ISSN: 1661-6596
DOI: 10.3390/ijms21165655
Rights: © 2020 The Authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (
Fulltext Permission: open
Fulltext Availability: With Fulltext
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