使用CABS-dock对蛋白质进行循环的灵活对接
Mateusz Zalewski1, Aleksandra Badaczewska-Dawid2, Sebastian Kmiecik1
1Biological and Chemical Research Center, Faculty of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland.
Journal of chemical theory and computation
|August 24, 2025
概括
我们使用 CABS-dock 改进了循环蛋白对接, 这种方法经常采用近原生溶液,帮助药物发现和结构建模.
科学领域:
- 生物化学
- 计算生物学
- 药物发现
背景情况:
- 循环具有前景的治疗效果,但在灵活的对接方面面临挑战.
- 对蛋白相互作用的准确预测对于药物开发至关重要.
研究的目的:
- 开发和评估循环的增强对接协议.
- 在蛋白对接中改进近原生溶液的采样.
主要方法:
- 使用CABS码头算法, 结合循环限制.
- 应用罗塞塔精细化以提高准确性.
- 在38个循环蛋白复合体的基准组上验证了该协议.
主要成果:
- 增强的协议经常采用近原生对接解决方案.
- 虽然确定单一的最佳模型仍然具有挑战性,但该方法提供了有价值的结构组合.
- 证明了无偏见的全球对接能力,不需要先前的绑定站点信息.
结论:
- CABS-dock增强协议为循环-蛋白质对接提供了一个强大的方法.
- 这种方法对于药物发现中的姿势生成和结构建模具有价值.
- 该协议可以集成到人工智能驱动的蛋白对接工作流程中.
更多相关视频
10:33Development of Inhibitors of Protein-protein Interactions through REPLACE: Application to the Design and Development Non-ATP Competitive CDK Inhibitors
Published on: October 26, 2015
11.4K
05:08Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins
Published on: July 8, 2025
340
相关概念视频
Assembly of Signaling Complexes
5.9K
Multiprotein signaling complexes are formed in a dynamic process involving protein-protein interactions at the cytoplasmic domain of transmembrane receptors or enzymatic and non-enzymatic proteins associated with the receptor. These complexes ensure the activation and propagation of intracellular signals that regulate cell functions.
Interaction domains in cell signaling
Interaction domains recognize exposed features of their binding partners containing post-translationally modified sequences,...
Interaction domains in cell signaling
Interaction domains recognize exposed features of their binding partners containing post-translationally modified sequences,...
5.9K
Lipids as Anchors
5.8K
In the plasma membrane, the lipids forming the bilayer can also act as an anchor to tether proteins to the membrane. The three main types of lipid anchors found in eukaryotes are – prenyl groups, fatty acyl groups, and glycosylphosphatidylinositol or GPI groups. Prenyl and fatty acyl groups act as anchors on the cytosolic surface of the membrane, whereas GPI anchors proteins on the extracellular side.
The carboxy-terminal of most of the prenylated proteins, such as Ras proteins, contains...
The carboxy-terminal of most of the prenylated proteins, such as Ras proteins, contains...
5.8K
Tail-anchoring of Proteins in the ER Membrane
3.2K
Tail-anchored, or TA, proteins are estimated to make up to 3-5% of membrane proteins found in the eukaryotic cell. Such proteins have a single transmembrane domain located approximately 30 amino acid residues upstream from the C-terminal end. As a result, the signal recognition particle (SRP) cannot guide a TA protein to the ER membrane for cotranslational insertion. Hence, they are integrated into the ER membrane post-translationally using their C-terminal end as the anchor. TA proteins...
3.2K
