According to its primary structure, the [PITG_06016] gene encodes for one of the 7 glucokinases present in Phytophthora infestans (PiGlcK-1), the causal agent of late blight disease. Currently, there are no structural studies of any of its enzymes, being the determination of the three-dimensional (3D) structure of PiGlcK-1 a necessary contribution in the deduction of its functions, its interaction with ligands, and possible regulatory mechanisms. In this work we present the first structural model obtained by in silico tools for PiGlcK-1. For the prediction of this model, different algorithms were used to find the best annealing, refinement, and qualitative evaluation of them. A structural comparison of the predicted model with other structures of crystallized kinase enzymes allowed us to identify the regions of interaction with their classical substrates (glucose and ATP), as well as to identify the amino acid residues involved in the binding of other substrates such as fructose and ADP. In addition, we propose a possible recognition region of PPi, an activator of kinase activity that includes the GXGE motif, conserved in enzymes of the ribokinase (RK) family, which distinguishes this PiGlcK-1 from a classical glucokinase. Accordingly, these findings suggest PPi-binding motif as potential targets for the development of inhibitors of PiGlcK-1 activity.

中文翻译：

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致病疫霉葡萄糖激酶1三维结构的预测与验证

根据其一级结构，[PITG_06016] 基因编码晚疫病病原体( Pi GlcK-1) 中存在的 7 种葡萄糖激酶之一。目前，没有对其任何酶的结构研究，确定Pi GlcK-1 的三维 (3D) 结构是推断其功能、与配体的相互作用和可能的调节机制的必要贡献。在这项工作中，我们展示了第一个通过计算机工具获得的用于Pi 的结构模型GlcK-1。对于该模型的预测，使用了不同的算法来找到它们的最佳退火、细化和定性评估。预测模型与结晶激酶的其他结构的结构比较使我们能够确定与其经典底物（葡萄糖和 ATP）相互作用的区域，以及确定参与其他底物结合的氨基酸残基，例如果糖和 ADP。此外，我们提出了 PPi 的可能识别区域，这是一种激酶活性激活剂，包括 GXGE 基序，在核糖激酶 (RK) 家族的酶中保守，这将这种Pi GlcK-1 与经典葡萄糖激酶区分开来。因此，这些发现表明 PPi 结合基序是开发抑制剂的潜在靶标。Pi GlcK-1 活性。