莫波克斯病毒的血清/三氨酸激酶:计算建模和结构分析
Jameel M Abduljalil1, Haitham A Al-Madhagi2, Abdo A Elfiky3
1Department of Biological Sciences, Faculty of Applied Sciences, Thamar University, Dhamar, Yemen.
Journal of biomolecular structure & dynamics
|October 17, 2023
概括
研究人员通过计算方式研究了Mpox病毒的血清蛋白/三蛋白激酶 (STK),揭示了其结构和ATP结合位点. 这项工作为开发针对小病毒的新抗病毒疗法提供了基础.
科学领域:
- 结构生物学是结构生物学.
- 病毒学 病毒学
- 生物化学 生化学
背景情况:
- 蛋白激酶是关键的酶,常常是癌症和病毒感染的目标.
- 尽管它们在病毒颗粒产生中的作用很少,但Poxviral激酶,特别是Mpox病毒中的血清蛋白/氨酸蛋白激酶 (STK) 仍未得到充分研究.
研究的目的:
- 阐明来自Mopox病毒 (Orthopoxvirus) 的主要氨酸/氨酸蛋白激酶 (STK) 的结构和动态.
- 为潜在的治疗向确定参与ATP结合的关键残留物.
主要方法:
- 使用AlphaFold2进行结构预测.
- 使用分子动力学 (MD) 模拟来分析酶动力学.
- 使用分子力学/通用化产量和表面积 (MM/GBSA) 进行了具有约束力的自由能量计算.
主要成果:
- 预测Mpox病毒STK的结构折叠保持,尽管不典型.
- 通过计算分析确定了对ATP结合至关重要的热点残留物.
- 提供了对酶结构和动态的见解.
结论:
- 该研究提供了对Mopox病毒STK结构和动态的基本理解.
- 这些发现为对酶机制和基质相互作用的实验研究铺平了道路.
- 结果支持开发小分子抑制剂来对抗这种必不可少的PoxviralKinase.
相关概念视频
Protein Kinases and Phosphatases
13.2K
Proteins undergo chemical modifications that trigger changes in the charge, structure, and conformation of the proteins. Phosphorylation, acetylation, glycosylation, nitrosylation, ubiquitination, lipidation, methylation, and proteolysis are various protein modifications that regulate protein activity. Such modifications are usually enzyme-driven.
Protein kinases
Many proteins in the cell are regulated by phosphorylation, the addition of a phosphate group. A family of enzymes called kinases...
Protein kinases
Many proteins in the cell are regulated by phosphorylation, the addition of a phosphate group. A family of enzymes called kinases...
13.2K
Structural Protein Function
2.8K
2.8K
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
Molecular Models
38.5K
Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
38.5K
cAMP-dependent Protein Kinase Pathways
6.4K
Cyclic Adenosine Monophosphate (cAMP) is an essential second messenger that activates protein kinase A (PKA) and regulates various biological processes. A single epinephrine molecule binds to GPCR and activates several heterotrimeric G proteins, each stimulating multiple adenylyl cyclase, amplifying the signal, and synthesizing large numbers of cAMP molecules. Small changes in cAMP concentration affect PKA activity. The binding of four cAMP molecules induces a conformational change in PKA,...
6.4K
Mechanical Protein Function
2.0K
2.0K


