本文關(guān)鍵詞：一株抗JEV單抗可變區(qū)的計算機(jī)建模及其與JEVE蛋白的分子對接　出處：《中國病原生物學(xué)雜志》2015年04期 　論文類型：期刊論文

  更多相關(guān)文章： 日本腦炎病毒 E蛋白 單克隆抗體 可變區(qū) 計算機(jī)建模 分子對接

【摘要】：目的利用計算機(jī)建模獲得單克隆抗體2F2可變區(qū)三維結(jié)構(gòu),再與日本腦炎病毒(JEV)E蛋白進(jìn)行模擬分子對接,了解JEV E蛋白上與2F2作用的關(guān)鍵氨基酸位點(diǎn),為闡明2F2的中和作用機(jī)制奠定基礎(chǔ)。方法利用BLASTP軟件在蛋白質(zhì)數(shù)據(jù)庫(PDB)中搜索2F2同源蛋白。以同源蛋白為模板,用Modeller軟件對2F2可變區(qū)主鏈、側(cè)鏈進(jìn)行建模,組裝出完整的2F2可變區(qū)三維結(jié)構(gòu)模型并進(jìn)行一系列分子動力學(xué)優(yōu)化,得到能量最低的單抗可變區(qū)三維結(jié)構(gòu)。最后利用Discovery Studio軟件模擬2F2可變區(qū)與JEV E蛋白的分子對接。結(jié)果獲得2F2可變區(qū)三維結(jié)構(gòu)模型。模擬分子對接結(jié)果顯示JEV E蛋白上與2F2可變區(qū)相互接觸、作用的氨基酸位點(diǎn)有9個,即Ⅰ區(qū)的13位谷氨酸、16位絲氨酸、37位天冬氨酸和300位蘇氨酸,Ⅲ區(qū)的336位賴氨酸、347位天冬氨酸、354位亮氨酸、387位精氨酸和388位甘氨酸殘基。其中Ⅰ區(qū)13位谷氨酸、16位絲氨酸和37位天冬氨酸可能是中和表位必需的氨基酸。Ⅲ區(qū)的387位精氨酸和388位甘氨酸位于優(yōu)勢中和抗原表位區(qū)域,336位賴氨酸與已報道的337位中和表位非常接近。結(jié)論通過計算機(jī)建模確定JEV E蛋白上有9個與單克隆抗體2F2作用的主要氨基酸位點(diǎn),為利用E蛋白突變體闡明2F2單抗的中和機(jī)制提供了依據(jù)。
[Abstract]:Objective to obtain the three-dimensional structure of monoclonal antibody 2F2 variable region by computer modeling and then docking with Japanese encephalitis virus (JEV) E protein. Objective: to understand the key amino acid sites of JEV E protein interacting with 2F2. Methods BLASTP software was used to search 2F2 homologous protein in protein database. The homologous protein was used as template. The main chain and side chain of 2F2 variable region were modeled by Modeller software. The complete 3D structure model of 2F2 variable region was assembled and a series of molecular dynamics optimization was carried out. Three-dimensional structure of variable region with the lowest energy was obtained. Finally, 2F2 variable region and JEV were simulated by Discovery Studio software. The molecular docking of E protein. The 3D structural model of 2F2 variable region was obtained. The simulated molecular docking results showed that the JEV E protein was in contact with the 2F2 variable region. There were 9 amino acid sites, namely, aspartic acid at 13 sites and threonine at 300 and aspartic acid at 336lysine in region 鈪，

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