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Updated: Jun 14, 2025

Analyzing Protein Architectures and Protein-Ligand Complexes by Integrative Structural Mass Spectrometry
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Published on: October 15, 2018

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@TOME 3.0:接口蛋白质结构建模和配体对接

Jean-Luc Pons1, Victor Reys1, François Grand1

  • 1A.B.C.I.S, CNRS UMR5048 - INSERM U1054 - Université de Montpellier 29, Rue de Navacelles, 34090 Montpellier Cedex, France.

Journal of molecular biology
|September 5, 2024
PubMed
概括

@TOME-3 管道通过将蛋白质结构建模与灵活的带对接集成来增强药物设计. 这允许在多个受体构造上进行快速和高效的虚拟选,提高蛋白质 - 连接体复合体预测的准确性.

关键词:
化学信息学 化学信息学进行比较的对接.药物设计 药物设计同一性建模的同样性建模.带对接对接器

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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...
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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 Organization

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.
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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.
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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.
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