Departamento de Inmunología, Escuela Nacional de Ciencias Biológicas, Instituto Politécnico Nacional, Ciudad de México 11340, Mexico.
Laboratorio de Biotecnología y Bioinformática Genómica, Escuela Nacional de Ciencias Biológicas, Instituto Politécnico Nacional, Ciudad de México 11340, Mexico.
Molecules. 2019 Aug 29;24(17):3137. doi: 10.3390/molecules24173137.
Brucellosis, also known as "undulant fever" is a zoonotic disease caused by , which is a facultative intracellular bacterium. Despite efforts to eradicate this disease, infection in uncontrolled domestic animals persists in several countries and therefore transmission to humans is common. evasion of the innate immune system depends on its ability to evade the mechanisms of intracellular death in phagocytic cells. The BvrR-BvrS two-component system allows the bacterium to detect adverse conditions in the environment. The BvrS protein has been associated with genes of virulence factors, metabolism, and membrane transport. In this study, we predicted the DNA sequence recognized by BvrR with Gibbs Recursive Sampling and identified the three-dimensional structure of BvrR using I-TASSER suite, and the interaction mechanism between BvrR and DNA with Protein-DNA docking and molecular dynamics (MD) simulation. Based on the Gibbs recursive Sampling analysis, we found the motif AAHTGC (H represents A, C, and T nucleotides) as a possible sequence recognized by BvrR. The docking and EMD simulation results showed that C-terminal effector domain of BvrR protein is likely to interact with AAHTGC sequence. In conclusion, we predicted the structure, recognition motif, and interaction of BvrR with DNA.
布鲁氏菌病，又称“波状热”，是一种由 引起的人畜共患病，它是一种兼性细胞内细菌。尽管努力根除这种疾病，但在一些国家，不受控制的家畜感染仍然存在，因此向人类传播很常见。细菌逃避先天免疫系统依赖于其逃避吞噬细胞内死亡机制的能力。BvrR-BvrS 双组分系统允许细菌检测环境中的不利条件。BvrS 蛋白与毒力因子、代谢和膜转运的基因有关。在这项研究中，我们使用 Gibbs 递归采样预测了 BvrR 识别的 DNA 序列，并使用 I-TASSER 套件确定了 BvrR 的三维结构，使用蛋白质-DNA 对接和分子动力学 (MD) 模拟确定了 BvrR 与 DNA 的相互作用机制。基于 Gibbs 递归采样分析，我们发现了 motif AAHTGC（H 代表 A、C 和 T 核苷酸）作为 BvrR 可能识别的序列。对接和 EMD 模拟结果表明，BvrR 蛋白的 C 末端效应结构域可能与 AAHTGC 序列相互作用。总之，我们预测了 BvrR 与 DNA 的结构、识别基序和相互作用。
