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相关概念视频

Cooperative Allosteric Transitions01:58

Cooperative Allosteric Transitions

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Allosteric Proteins-ATCase01:19

Allosteric Proteins-ATCase

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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...
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Allosteric Regulation01:08

Allosteric Regulation

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Allosteric regulation of enzymes occurs when the binding of an effector molecule to a site that is different from the active site causes a change in the enzymatic activity. This alternate site is called an allosteric site, and an enzyme can contain more than one of these sites. Allosteric regulation can either be positive or negative, resulting in an increase or decrease in enzyme activity. Most enzymes that display allosteric regulation are metabolic enzymes involved in the degradation or...
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Ligand Binding and Linkage00:49

Ligand Binding and Linkage

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Allosteric proteins have more than one ligand binding site; the binding of a ligand to any of these sites influences the binding of ligands to the other sites. When a protein is allosteric, its binding sites are called coupled or linked.  In the case of enzymes, the site that binds to the substrate is known as the active site and the other site is known as the regulatory site. When a ligand binds to the regulatory site, this leads to conformational changes in the protein that can influence...
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Protein-protein Interfaces02:04

Protein-protein Interfaces

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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...
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Protein Networks02:26

Protein Networks

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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,...
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Analyzing Protein Architectures and Protein-Ligand Complexes by Integrative Structural Mass Spectrometry
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基于分子动力学模拟的NRIMD,是一种用于分析基于分子动力学模拟的蛋白质体相互作用的Web服务器.

Yi He1, Shuang Wang2, Shuai Zeng3

  • 1Key Laboratory for Molecular Enzymology and Engineering of Ministry of Education, School of Life Sciences, Jilin University, Changchun 130012, China.

Journal of chemical information and modeling
|July 11, 2024
PubMed
概括

NRIMD是一个新的网络服务器,使用分子动力学 (MD) 模拟和深度学习分析蛋白质的长距离相互作用. 它预测远程站点和活跃站点之间的通信通道,帮助蛋白质工程和药物设计.

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科学领域:

  • 计算生物学 计算生物学
  • 结构生物学 结构生物学
  • 生物信息学是一种生物信息学.

背景情况:

  • 蛋白质中的远程性通信对于生物调节至关重要,但仍然不太了解.
  • 这种知识差距阻碍了蛋白质工程和药物设计的进步.

研究的目的:

  • 介绍NRIMD,一个基于云的Web服务器,用于从分子动力学 (MD) 模拟中分析蛋白质的长距离相互作用.
  • 为预测蛋白质中远端和活性位点之间的通信通路提供一个用户友好的平台.

主要方法:

  • 使用图形神经网络和神经关系推理来分析MD模拟数据.
  • 接受来自标准MD软件的α-碳骨架格式的蛋白质轨迹数据.
  • 使用基于云的前端用于数据验证和高性能计算后端用于分析.

主要成果:

  • NRIMD提供了对远程相互作用及其途径的全面分析.
  • 服务器通过用户友好的界面提供详细的可视化和分析工具.
  • 它是第一个从MD模拟中提供基于深度学习的蛋白质长距离相互作用预测的在线服务.

结论:

  • NRIMD显著降低了预测蛋白质长距离相互作用的复杂性和可访问性障碍.
  • 该平台有助于更深入地了解全性机制,影响蛋白质工程和药物发现.
  • NRIMD是公开的,促进了对蛋白质功能动态的更广泛研究.