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首页> 外文期刊>Drug Target Insights >Drug Target Exploitable Structural Features of Adenylyl Cyclase Activity in Schistosoma mansoni
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Drug Target Exploitable Structural Features of Adenylyl Cyclase Activity in Schistosoma mansoni

机译：曼氏血吸虫中腺苷酸环化酶活性的药物靶点可利用结构特征

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摘要

The draft genome sequence of the parasitic flatworm Schistosoma mansoni (S. mansoni), a cause of schistosomiasis, encodes a predicted guanosine triphosphate (GTP) binding protein tagged Smp_059340.1. Smp_059340.1 is predicted to be a member of the G protein alpha-s subunit responsible for regulating adenylyl cyclase activity in S. mansoni and a possible drug target against the parasite. Our structural bioinformatics analyses identified key amino acid residues (Ser53, Thr188, Asp207 and Gly210) in the two molecular switches responsible for cycling the protein between active (GTP bound) and inactive (GDP bound) states. Residue Thr188 is located on Switch I region while Gly210 is located on Switch II region with Switch II longer than Switch I. The Asp207 is located on the G3 box motif and Ser53 is the binding residue for magnesium ion. These findings offer new insights into the dynamic and functional determinants of the Smp_059340.1 protein in regulating the S. mansoni life cycle. The binding interfaces and their residues could be used as starting points for selective modulations of interactions within the pathway using small molecules, peptides or mutagenesis.
机译：寄生性扁虫曼氏血吸虫（S. mansoni）（血吸虫病的病因）的基因组序列草案编码标记为Smp_059340.1的预测的鸟苷三磷酸（GTP）结合蛋白。预计Smp_059340.1是G蛋白α-s亚基的成员，该亚基负责调节曼氏链球菌中的腺苷酸环化酶活性，并且可能是针对该寄生虫的药物靶标。我们的结构生物信息学分析分析了两个分子开关中的关键氨基酸残基（Ser53，Thr188，Asp207和Gly210），这些开关负责使蛋白质在活跃（与GTP结合）和非活跃（与GDP结合）状态之间循环。 Thr188残基位于Switch I区，而Gly210位于Switch II区，其中Switch II比Switch I长。Asp207位于G3盒基序上，Ser53是镁离子的结合残基。这些发现为调节S.mansoni生命周期的Smp_059340.1蛋白质的动力学和功能决定因素提供了新的见解。结合界面及其残基可以用作使用小分子，肽或诱变来选择性调节途径内相互作用的起点。

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