尖尖糖蛋白的结构动态的进化方面
Wentao Xu1, Tianyu Guo1, Haibin Su1
1Department of Chemistry, Laboratory of Theoretical and Computational Chemistry, The Hong Kong University of Science and Technology, Hong Kong, China. haibinsu@ust.hkhaibinsu@ust.hk.
Physical chemistry chemical physics : PCCP
|January 27, 2026
概括
SARS-CoV-2 Omicron 突变通过影响甘氨酸动态来改变尖端蛋白的受体结合域 (RBD) 运动. 这种分子机制解释了病毒的进化和适应能力.
科学领域:
- 病毒学 病毒学
- 结构生物学 结构生物学
- 计算生物学 计算生物学
背景情况:
- 在SARS-CoV-2尖峰 (S) 蛋白的受体结合域 (RBD) 经历了对病毒感染性至关重要的形状变化.
- 了解突变如何影响病毒进化过程中的RBD动态是必不可少的.
研究的目的:
- 调查累积突变对SARS-CoV-2 RBD的构造动态的影响.
- 阐明病毒进化和适应性背后的分子机制.
主要方法:
- 用全原子分子动力学模拟来观察野生类型和Omicron (BA.2,BA.4&5) 变体中的RBD运动.
- 对分子动力学轨迹的分析揭示了RBD运动模式的差异.
主要成果:
- 在变体之间观察到RBD运动的显著差异,归因于特定的突变.
- 奥米克朗变异的表面突变显示出与糖甘动态的强烈合效应.
- 这种合重塑了"甘氨酸门"形状,调节了RBD运动.
结论:
- 病毒表面突变直接影响甘氨酸的动态,重塑"甘氨酸门".
- 这为突变如何调节RBD运动和病毒功能提供了一个分子机制.
- 这些发现为了解SARS-CoV-2的进化适应性提供了理论基础.
相关概念视频
Protein Folding
Overview
Conserved Binding Sites
Many proteins’ biological role depends on their interactions with their ligands, small molecules that bind to specific locations on the protein known as ligand-binding sites. Ligand-binding sites are often conserved among homologous proteins as these sites are critical for protein function.
Binding sites are often located in large pockets, and if their location on a protein’s surface is unknown, it can be predicted using various approaches. The energetic method computationally analyses the...
Binding sites are often located in large pockets, and if their location on a protein’s surface is unknown, it can be predicted using various approaches. The energetic method computationally analyses the...
Structural Protein Function
Structural proteins are a category of proteins responsible for functions ranging from cell shape and movement to providing support to major structures such as bones, cartilage, hair, and muscles. This group includes proteins such as collagen, actin, myosin, and keratin.
Collagen, the most abundant protein in mammals, is found throughout the body. In connective tissue, such as skin, ligaments, and tendons, it provides tensile strength and elasticity. In bones and teeth, it mineralizes to form...
Collagen, the most abundant protein in mammals, is found throughout the body. In connective tissue, such as skin, ligaments, and tendons, it provides tensile strength and elasticity. In bones and teeth, it mineralizes to form...
Protein Folding
Proteins are chains of amino acids linked together by peptide bonds. Upon synthesis, a protein folds into a three-dimensional conformation, critical to its biological function. Interactions between its constituent amino acids guide protein folding, and hence the protein structure is primarily dependent on its amino acid sequence.
Protein Structure Is Critical to Its Biological Function
Proteins perform a wide range of biological functions such as catalyzing chemical reactions, providing...
Protein Structure Is Critical to Its Biological Function
Proteins perform a wide range of biological functions such as catalyzing chemical reactions, providing...
Structural Protein Function
Structural proteins are a category of proteins responsible for functions ranging from cell shape and movement to providing support to major structures such as bones, cartilage, hair, and muscles. This group includes proteins such as collagen, actin, myosin, and keratin.
Collagen, the most abundant protein in mammals, is found throughout the body. In connective tissue, such as skin, ligaments, and tendons, it provides tensile strength and elasticity. In bones and teeth, it mineralizes to form...
Collagen, the most abundant protein in mammals, is found throughout the body. In connective tissue, such as skin, ligaments, and tendons, it provides tensile strength and elasticity. In bones and teeth, it mineralizes to form...
Protein Dynamics in Living Cells
Different fluorescence-based techniques are used to study the protein dynamics in living cells. These techniques include FRAP, FRET, and PET.
Fluorescent recovery after photobleaching (FRAP) is a fluorescent-protein-based detection technique used to quantify protein movement rates within the cell. This method exposes a small portion of the cell to an intense laser beam. The laser beam causes permanent photobleaching of the fluorophore-tagged proteins in the exposed region. As the bleached...
Fluorescent recovery after photobleaching (FRAP) is a fluorescent-protein-based detection technique used to quantify protein movement rates within the cell. This method exposes a small portion of the cell to an intense laser beam. The laser beam causes permanent photobleaching of the fluorophore-tagged proteins in the exposed region. As the bleached...


