The 340-cavity in neuraminidase provides new opportunities for influenza drug development: A molecular dynamics simulation study

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The 340-cavity in neuraminidase provides new opportunities for influenza drug development: A molecular dynamics simulation study

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作者：Nanyu Han^a ; ^b ; Yuguang Mu^c ; ^{ygmu@ntu.edu.sg" class="auth_mail" title="E-mail the corresponding author} ; Huabiao Miao^a ; ^b ; Yunjuan Yang^a ; ^b ; Qian Wu^a ; ^b ; Junjun Li^a ; ^b ; Junmei Ding^a ; ^b ; Bo Xu^a ; ^b ; Zunxi Huang^a ; ^b ; ^{huangzunxi@163.com" class="auth_mail" title="E-mail the corresponding author}
关键词：Neuraminidase ; Molecular dynamics simulation ; 340-cavity ; Hotspot
刊名：Biochemical and Biophysical Research Communications
出版年：2016
出版时间：29 January 2016
年：2016
卷：470
期：1
页码：130-136
全文大小：1738 K

文摘

•: G342 and P/R344 of the 340-loop are key residues in determining the size of the 340-cavity.
•: 340-cavity is a potential ligand-binding site predicted by geometric algorithm and docking.
•: A calcium ion stabilizes the conformation of the 340-loop through contacts with G345 and Q347 in NA.
•: A method for predicting the presence of the 340-cavity in different NA subtypes by sequence analysis is provided.

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