塔罗西斯塔丁抑制机制对帕帕因的结构基础
G Ropón-Palacios1, J Pérez-Silva1, E Gervacio-Villarreal1
1Laboratório de Modelagem Computacional - LaModel, Instituto de Ciências Exatas - ICEx, Universidade Federal de Alfenas - UNIFAL-, MG, Alfenas Minas Gerais, Brazil.
International journal of biological macromolecules
|March 30, 2025
概括
植物防御蛋白质塔罗西斯塔丁 (Tarocystatin) 通过强烈的静电相互作用和键来维持稳定的复合物,有效地抑制了帕帕因. 它的N端区域充当弹,防止分离,为新型生物杀虫剂铺平道路.
科学领域:
- 生物物理学的生物物理.
- 植物病理学 植物病理学
- 生物化学 生化学
背景情况:
- 植物病原体威胁全球粮食安全,需要替代化学农药.
- 天然蛋白酶抑制剂,如来自Colocasia esculenta的塔罗西斯塔丁,显示出对植物病原性线虫和真菌的生物杀虫剂的潜力.
- 对于塔罗西斯塔丁的机械,结构和能量特性,人们的了解有限.
研究的目的:
- 通过计算来描述塔罗西斯塔丁对帕帕因的抑制机制.
- 探索塔罗西他-帕帕因结合的动态,能量,结构和机械基础.
- 为开发基于塔罗西斯塔丁的抗真菌剂提供见解.
主要方法:
- 广泛的分子动力学 (MD) 模拟.
- 导向分子动力学 (SMD) 模拟.
- 计算式生物物理方法.
主要成果:
- 塔罗西斯塔丁-帕帕因复合体表现出高稳定性,形状变化最小,二次结构不变.
- 强大的静电互补性和在接口上的强大的键网络解释了强大的抑制.
- 塔罗西他通过保留的基因与帕帕因的活性部位结合,采用基质竞争机制,N终端区域充当弹.
结论:
- 这项研究提供了第一个全面的生物物理探索塔罗西斯塔丁-帕帕因复合体.
- 这些发现阐明了tarocystatin的抑制机制,突出了其开发新型生物杀虫剂的潜力.
- 结果支持未来对塔罗西斯塔丁进行工程,以提高对植物病原体的有效性.
相关概念视频
Enzyme Inhibition
72.4K
Inhibitors are molecules that reduce enzyme activity by binding to the enzyme. In a normally functioning cell, enzymes are regulated by a variety of inhibitors. Drugs and other toxins can also inhibit enzymes. Some inhibitors bind to the enzyme’s active site, while others inhibit enzymatic activity by binding to other sites on the protein structure.
72.4K
Protein Kinases and Phosphatases
12.1K
Proteins undergo chemical modifications that trigger changes in the charge, structure, and conformation of the proteins. Phosphorylation, acetylation, glycosylation, nitrosylation, ubiquitination, lipidation, methylation, and proteolysis are various protein modifications that regulate protein activity. Such modifications are usually enzyme-driven.
Protein kinases
Many proteins in the cell are regulated by phosphorylation, the addition of a phosphate group. A family of enzymes called kinases...
Protein kinases
Many proteins in the cell are regulated by phosphorylation, the addition of a phosphate group. A family of enzymes called kinases...
12.1K
Overview of Secretory Vesicles
8.8K
Secretory vesicles, also known as dense core vesicles (DCVs), are membrane-bound vesicles that transport secretory proteins, such as hormones or neurotransmitters. Regulated secretory vesicles transport proteins from the trans-Golgi network to the exterior of the cell. Proteins present in regulated secretory vesicles are required to be rapidly exocytosed in large amounts upon a specific stimulus.
Various proteins regulate the aggregation of molecules inside the secretory vesicles. Chromogranins...
Various proteins regulate the aggregation of molecules inside the secretory vesicles. Chromogranins...
8.8K
ATP Synthase: Mechanism
16.0K
In animals, the mitochondrial F1F0 ATP synthase is the key protein that synthesizes ATP molecules through a complex catalytic mechanism. While the nuclear genome encodes the majority of ATP synthase subunits, the mitochondrial genome encodes some of the enzyme's most critical components. The formation of this multi-subunit enzyme is a complex multi-step process regulated at the level of transcription, translation, and assembly. Defects in one or more of these steps can result in decreased...
16.0K
Allosteric Proteins-ATCase
4.8K
Binding sites linkages can regulate a protein's function. For example, enzyme activity is often regulated through a feedback mechanism where the end product of the biochemical process serves as an inhibitor.
Aspartate transcarbamoylase (ATCase) is a cytosolic enzyme that catalyzes the condensation of L-aspartate and carbamoyl phosphate to N-carbamoyl-L-aspartate. This reaction is the first step in pyrimidine biosynthesis. UTP and CTP, the end products of the pyrimidine synthesis...
Aspartate transcarbamoylase (ATCase) is a cytosolic enzyme that catalyzes the condensation of L-aspartate and carbamoyl phosphate to N-carbamoyl-L-aspartate. This reaction is the first step in pyrimidine biosynthesis. UTP and CTP, the end products of the pyrimidine synthesis...
4.8K
Caspases
8.7K
Caspase, a family of cysteine proteases, serve as effectors in apoptosis. The ced3 gene in C.elegans was first identified to be involved in apoptosis. This gene encodes the ced-3 caspase that is similar to the interleukin-1-beta converting enzyme or ICE in mammals. In addition to apoptosis, caspases also function in the inflammatory response. Inflammatory caspases are essential in activating pro-inflammatory cytokines that recruit immune cells and block the replication of pathogens inside...
8.7K


