在ABC传送器中对ATP介导的NBD二分化进行分子洞察
Vinothini Santhakumar1, Nahren Manuel Mascarenhas1
1Department of Chemistry, Sacred Heart College (Affiliated to Thiruvalluvar University, Vellore), Tirupattur District, Tamilnadu 635601, India.
Computational biology and chemistry
|July 27, 2025
概括
ATP结合稳定了Cyanidioschyzon merolae ABCB1转运器,促进了关键的盐桥相互作用. 这种稳定对基质运输和ATP结合盒 (ABC) 运输器的结构变化至关重要.
科学领域:
- 生物化学 生物化学
- 结构生物学 结构生物学
- 分子动力学分子动力学
背景情况:
- 人类ABCB1的同类物CmABCB1,是一种ATP结合盒 (ABC) 载体.
- 通过向内面和向外面的形状,ABC输送器通过面向内面和面向外面的形状调节基质流出.
- 了解ATP的作用对于阐明载体功能至关重要.
研究的目的:
- 调查ATP结合对CmABCB1动态和构成的影响.
- 确定与ATP和没有ATP的核酸结合域 (NBD) 相互作用的自由能量.
主要方法:
- 1000-ns全原子分子动力学 (MD) 模拟CmABCB1有或没有ATP.
- 雨采样 (US) 模拟来计算NBD二极管结合的自由能量.
主要成果:
- MD模拟显示出基于ATP存在的显著结构差异.
- 合螺旋 (CH) 和NBD之间的关键盐桥相互作用仅在ATP的情况下被观察到.
- 发现ATP结合稳定了NBD二元体大约25kJ/mol.
结论:
- 对于特定的CH-NBD相互作用来说,ATP结合是必不可少的,可能会导致构造变化到面向外的状态.
- ATP显著稳定了NBD二元体,影响了传送器功能.
- 结果提供了对ABC运输器的ATP依赖的运输周期的关键见解.
相关概念视频
ABC Transporters: Exporter
5.0K
ATP-binding cassette or ABC transporter is the largest superfamily of integral membrane proteins. The transporters have transmembrane-binding domains (TMDs) and nucleotide-binding domains (NBDs). The TMDs are specific to their substrates, whereas the NBDs are similar to engines that complete ATP hydrolysis to complete the substrate transport. They can be full transporters consisting of two TMDs and NBDs, half transporters with one TMD and NBD, while some encoded with a single TMD or NBD are...
5.0K
ABC Transporters: Importer
2.9K
ATP-binding cassette or ABC transporters are a class of ATP-driven pumps that hydrolyze ATP to move solutes across the membrane. They can be grouped into importers and exporters. While exporters are present in all domains of life, importers exist only in bacteria and some plants.
In bacteria, based on the number of transmembrane helices and the chemical nature of their substrates, the ABC importers can be divided into three types:
In bacteria, based on the number of transmembrane helices and the chemical nature of their substrates, the ABC importers can be divided into three types:
2.9K
The ADP/ATP Carrier Protein
3.4K
ADP/ATP carrier or AAC protein is the most abundant carrier protein in the inner mitochondrial membrane. It transports large quantities of ADP and ATP, equivalent to the average human body weight, every day. Among other transporters, ACC protein is one of the best-studied members of the mitochondrial carrier protein family. The ADP/ATP carrier protein comprises two transmembrane helices connected to a loop and a single alpha-helix on the matrix side. It switches between two conformational...
3.4K
ATP Driven Pumps I: An Overview
8.6K
ATP-driven pumps, also known as transport ATPases, are integral membrane proteins. They have binding sites for ATP located on the membrane's cytosolic side and the ion-conducting domain in the transmembrane region. These pumps use the free energy released from ATP hydrolysis to move the solutes across cell membranes against an electrochemical gradient.
There are four main types of ATP-driven pumps - P-type, V-type, F-type, and ABC transporter. All these pumps are of varying complexities and...
There are four main types of ATP-driven pumps - P-type, V-type, F-type, and ABC transporter. All these pumps are of varying complexities and...
8.6K
The Significance of Membrane Transport
29.7K
The transport of solutes across the cell membrane is essential for metabolic processes, like maintaining cell size and volume, generating the action potential, exchanging nutrients and gases, etc. Membrane transport can be either passive or active. It can be simple diffusion, facilitated, or mediated transport aided by transport proteins such as transporters and channels.
Transporters facilitate either an active or passive movement of solutes. They can allow a single-molecule transport down its...
Transporters facilitate either an active or passive movement of solutes. They can allow a single-molecule transport down its...
29.7K
ATP Synthase: Structure
13.1K
ATP synthase or ATPase is among the most conserved proteins found in bacteria, mammals, and plants. This enzyme can catalyze a forward reaction in response to the electrochemical gradient, producing ATP from ADP and inorganic phosphate. ATP synthase can also work in a reverse direction by hydrolyzing ATP and generating an electrochemical gradient. Different forms of ATP synthases have evolved special features to meet the specific demands of the cell. Based on their specific feature, ATP...
13.1K


