DiPPI:蛋白质-蛋白质接口中类似药物分子的精选数据集
Fatma Cankara1, Simge Senyuz1, Ahenk Zeynep Sayin2
1Graduate School of Sciences and Engineering, Koç University, İstanbul 34450, Turkey.
Journal of chemical information and modeling
|June 22, 2024
概括
这项研究介绍了DiPPI,一个详细介绍与蛋白质接口相互作用的药物样分子的网络资源. 它通过提供有关蛋白质接口和药物特性的精选数据来帮助药物的重新用途,从而促进与疾病相关的PPI调查.
科学领域:
- 生物化学和分子生物学
- 药理学和药物发现
- 生物信息学是一种生物信息学.
背景情况:
- 蛋白与蛋白相互作用 (PPI) 在生物过程中至关重要,它们的功能障碍与各种疾病有关.
- 针对PPI提供了一个有前途的治疗策略,需要对药物调节的PPI有更深入的了解.
- 识别调节PPI的小分子对于开发新疗法至关重要.
研究的目的:
- 策划一个全面的药物样分子的数据集,这些分子与蛋白质接口结合.
- 开发DiPPI,一个基于网络的资源,用于探索蛋白质-蛋白质接口和类似药物的分子特性.
- 通过提供有关界面结合药物的结构化数据,促进药物重用研究.
主要方法:
- 编制了一大批蛋白质结构及其接口的数据集,识别药物结合部位.
- 开发了一个Web服务器 (DiPPI),有两个模块:一个用于接口属性,另一个用于药物样分子.
- 关于接口特征 (例如,氨基酸特性,保存) 和药物特性 (例如,利宾斯基规则,分子指纹) 的综合数据.
主要成果:
- 该数据集包括来自98,632个蛋白质结构的534,203个接口,其中55,135个接口结合类似药物的分子.
- 在DiPPI中,有2,214种类似药物的分子,包括335种FDA批准的药物,通过分子指纹聚集在一起.
- 该网络资源提供了接口和药物的详细属性,使得有效的搜索和分析成为可能.
结论:
- 对于研究药物蛋白界面相互作用的研究人员来说,DiPPI提供了一个有价值的,免费可访问的资源.
- 该平台通过提供对界面向分子的精选和分析数据来简化药物重定向工作.
- 本资源通过阐明药物调制的蛋白质-蛋白质相互作用的景观,支持开发新的治疗策略.
更多相关视频
10:21Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA
Published on: February 23, 2024
2.5K
06:50Author Spotlight: A Computational Approach to Decipher Amino Acid Preferences in Multispecific Protein-Protein Interactions
Published on: January 26, 2024
1.8K
相关概念视频
Protein-protein Interfaces
12.5K
Many proteins form complexes to carry out their functions, making protein-protein interactions (PPIs) essential for an organism's survival. Most PPIs are stabilized by numerous weak noncovalent chemical forces. The physical shape of the interfaces determines the way two proteins interact. Many globular proteins have closely-matching shapes on their surfaces, which form a large number of weak bonds. Additionally, many PPIs occur between two helices or between a surface cleft and a...
12.5K
Ligand Binding Sites
12.8K
Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
12.8K
Protein Networks
3.9K
An organism can have thousands of different proteins, and these proteins must cooperate to ensure the health of an organism. Proteins bind to other proteins and form complexes to carry out their functions. Many proteins interact with multiple other proteins creating a complex network of protein interactions.
These interactions can be represented through maps depicting protein-protein interaction networks, represented as nodes and edges. Nodes are circles that are representative of a protein,...
These interactions can be represented through maps depicting protein-protein interaction networks, represented as nodes and edges. Nodes are circles that are representative of a protein,...
3.9K
Conserved Binding Sites
4.2K
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...
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...
4.2K
Protein-Protein Interfaces
3.7K
3.7K
Protein Organization
6.4K
Proteins are polymers of amino acid residues. They are versatile and responsible for different cellular functions, including DNA replication, molecular transport, catalysis, and structural support. Proteins have a hierarchical structure comprising at least three levels of organization: primary, secondary, and tertiary structure. Some large proteins have a quaternary structure where individual protein subunits are linked together.
The primary structure of a protein is its amino acid sequence....
The primary structure of a protein is its amino acid sequence....
6.4K
