Background: The 1,4-alpha-glucan branching protein (GlgB) plays an important role in the glycogen biosynthesis and the deficiency in this enzyme has resulted in Glycogen storage disease and accumulation of an amylopectin-like polysaccharide. Consequently, this enzyme was considered a special topic in clinical and biotechnological research. One of the newly introduced GlgB belongs to the Neisseria sp. HMSC071A01 (Ref.Seq. WP_049335546). For in silico analysis, the 3D molecular modeling of this enzyme was conducted in the I-TASSER web server.

Methods: For a better evaluation, the important characteristics of this enzyme such as functional properties, metabolic pathway and activity were investigated in the TargetP software. Additionally, the phylogenetic tree and secondary structure of this enzyme were studied by Mafft and Prabi software, respectively. Finally, the binding site properties (the maltoheptaose as substrate) were studied using the AutoDock Vina.

Results: By drawing the phylogenetic tree, the closest species were the taxonomic group of Betaproteobacteria. The results showed that the structure of this enzyme had 34.45% of the alpha helix and 45.45% of the random coil. Our analysis predicted that this enzyme has a potential signal peptide in the protein sequence.

Conclusion: By these analyses, a new understanding was developed related to the sequence and structure of this enzyme. Our findings can further be used in some fields of clinical and industrial biotechnology.

中文翻译：

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1，4α-葡聚糖分支酶的计算机模拟研究和底物对接研究

背景：1,4-α-葡聚糖分支蛋白（GlgB）在糖原生物合成中起着重要作用，这种酶的缺乏导致糖原储存疾病和支链淀粉样多糖的积累。因此，该酶被认为是临床和生物技术研究中的一个特殊主题。新近引入的GlgB之一属于Neisseria sp。HMSC071A01（参考号WP_049335546）对于计算机分析，该酶的3D分子建模是在I-TASSER Web服务器中进行的。

方法：为了更好的评估，在TargetP软件中研究了该酶的重要特征，例如功能特性，代谢途径和活性。另外，分别通过Mafft和Prabi软件研究了该酶的系统发育树和二级结构。最后，使用AutoDock Vina研究了结合位点的特性（以麦芽庚糖为底物）。

结果：通过绘制系统发育树，最接近的物种是Betaproteobacteria的分类组。结果表明，该酶的结构具有34.45％的α螺旋和45.45％的无规卷曲。我们的分析预测该酶在蛋白质序列中具有潜在的信号肽。

结论：通过这些分析，人们对该酶的序列和结构有了新的认识。我们的发现可以进一步用于临床和工业生物技术的某些领域。