通过结构采样预测蛋白质组合,然后进行以接口为中心的评分
Kliment Olechnovič1, Lukas Valančauskas1, Justas Dapkūnas1
1Institute of Biotechnology, Life Sciences Center, Vilnius University, Vilnius, Lithuania.
Proteins
|August 14, 2023
概括
我们开发了一种用于预测蛋白质复杂结构的新协议,其性能优于现有的方法. 改进采样,而不是评分,是准确蛋白质组合建模的关键.
科学领域:
- 结构生物学是结构生物学.
- 计算生物学是一种计算生物学.
- 生物物理学的生物物理.
背景情况:
- 蛋白质在复合体中起作用,需要3D结构知识才能理解组装功能.
- 通过AlphaFold准确预测单个蛋白质结构,使结构生物学进步.
- 建模蛋白质复杂结构仍然是该领域的一个重大挑战.
研究的目的:
- 开发一种改进的协议,用于预测蛋白质复合体的三维结构.
- 为了提高蛋白质组合建模的准确性,超出目前的标准方法.
- 为评估蛋白质复杂模型引入一种新的评分方法.
主要方法:
- 开发了一个协议,涉及广泛的模型采样和以界面为中心的评分.
- 通过修改多个序列对齐和增加回收的方式多样化AlphaFold模型.
- 在复杂的案件中采用单体/子复杂对接,并使用VoroIF陪审团进行评分.
主要成果:
- 在CASP15中取得了最佳结果,显著超过了标准的AlphaFold-Multimer管道.
- 证明了结构采样,而不是评分,主要限制了组装模型的准确性.
- VoroIF陪审团评分独立于AlphaFold评分,适用于各种预测方法.
结论:
- 开发的协议增强了蛋白质复杂结构预测的准确性.
- 建议进一步改进采样策略,特别是针对抗体-抗原复合体.
- 协议和VoroIF陪审团评分方法为建模和评分蛋白质组合提供了有价值的工具.
更多相关视频
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
96
06:50Author Spotlight: A Computational Approach to Decipher Amino Acid Preferences in Multispecific Protein-Protein Interactions
Published on: January 26, 2024
1.9K
相关概念视频
Protein Organization
6.6K
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....
6.6K
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
Protein Complex Assembly
10.6K
Proteins can form homomeric complexes with another unit of the same protein or heteromeric complexes with different types. Most protein complexes self-assemble spontaneously via ordered pathways, while some proteins need assembly factors that guide their proper assembly. Despite the crowded intracellular environment, proteins usually interact with their correct partners and form functional complexes.
Many viruses self-assemble into a fully functional unit using the infected host cell to...
Many viruses self-assemble into a fully functional unit using the infected host cell to...
10.6K
Protein-Protein Interfaces
3.8K
3.8K
Protein Folding
8.1K
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...
8.1K
Protein Complexes with Interchangeable Parts
2.6K
Groups of proteins may form a complex where each protein in this complex has a different role in the overall execution of the complex’s function. Often some of the proteins in the complex can be replaced by a closely related variant to give a complex that contains many of the same components yet is functionally distinct.
The SCF ubiquitin ligase is a protein complex of five individual proteins. This complex attaches ubiquitin to other target proteins to mark them for degradation. In order...
The SCF ubiquitin ligase is a protein complex of five individual proteins. This complex attaches ubiquitin to other target proteins to mark them for degradation. In order...
2.6K
