袁凡,周敏,丁君辉,彭晓赟,徐文忠,萧浪涛,王若仲.基于分子对接技术的拟南芥植酸酶的水解特性[J].湖南农业大学学报:自然科学版,2019,45(5):.
基于分子对接技术的拟南芥植酸酶的水解特性
  
DOI:
中文关键词:  拟南芥植酸酶  水解  生物信息学  同源建模  分子对接  植酸
英文关键词:Arabidopsis thaliana multiple inositol polyphosphate phosphatase (ATMINPP)  hydrolysis  bioinformatics  homology modeling  molecular docking  phytic acid
基金项目:国家自然科学基金项目(31671777、31871714);长沙市科技局计划项目(KQ1801024)
作者单位
袁凡,周敏,丁君辉,彭晓赟,徐文忠,萧浪涛,王若仲 1.植物激素与生长发育湖南省重点实验室湖南 长沙 4101282.中国科学院植物研究所北京 100093 
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中文摘要:
      采用生物信息学、同源建模、分子对接等方法,对拟南芥植酸酶(ATMINPP)的功能结构及其与植酸的分子对接模式进行了预测。结果表明:ATMINPP由487个氨基酸组成,其二级结构由18个α螺旋、6个β折叠、伸展片段和无规则卷曲等4个主要部分构成;保守半胱氨酸在螺旋结构之间形成4个二硫键;ATMINPP蛋白有2个结构域(α/β–结构域和α–结构域),活性位点位于2个结构域的中间;对接时,带负电的植酸结合在ATMINPP带正电的亲水性口袋内;保守序列RHGARYP中的His 66对植酸氢键所结合的磷酸基团进行亲核攻击,形成中间复合物,中间复合物水解得到磷酸和磷酸肌醇衍生物,His 343为解离基团氧原子提供质子,使得磷酸基团解离。
英文摘要:
      To understand of hydrolysis characters of Arabidopsis thaliana phytase(ATMINPP), we applied bioinformatics, homology modeling and molecular docking methods to predict and analysis the structure of ATMINPP and its interaction with the phytic acid. The results showed that ATMINPP consists of 487 amino acids, and its secondary structure consists of 18 alpha helices, 6 beta sheets, stretch fragments and random coils. Conserved cysteine forms four disulfide bonds between helices. The protein has two structural domains, namely α/β-domain and α-domain, and the active site localizes at the junction of two structural domains. Docking with the phytic acid, the negatively charged inositol hexaphosphate binds to the positively charged hydrophilic pocket of the ATMINPP. Meanwhile, the negatively charged phytic acid combines with a positively charged hydrophilic pocket within ATMINPP. His 66 in the conservative sequence of RHGARYP conducts a nucleophilic attack on the phosphorus atom bound by the phytic hydrogen bond to form an intermediate complex. It is hydrolyzed to give phosphoric acid and phosphositol derivatives. His 343 of ATMINPP provides protons to dissociate the group oxygen atom, causing the phosphate group to dissociate.
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