创建一个精心策划的人类蛋白质结构的数据库,以确定其目标基因组
Armand Ovanessians1, Carson Snow, Thomas Jennewein
1School of Molecular Sciences & College of Health Solutions, Arizona State University, 850 N 5th Street, Phoenix, AZ 85012, USA2Department of Physics, Colorado School of Mines, 1500 Illinois St, Golden, CO 80401, USA, aovaness@asu.edu.
Pacific Symposium on Biocomputing. Pacific Symposium on Biocomputing
|December 31, 2023
概括
研究人员通过策划实验结构和预测相互作用,创建了一个人类蛋白质结构目标组数据库. 本资源有助于绘制细胞结构的地图,并理解结构生物信息学中的蛋白质-连接体结合.
科学领域:
- 结构生物学 结构生物学
- 生物信息学是一种生物信息学.
- 计算生物学 计算生物学
背景情况:
- 人类细胞的原子分辨率集成结构图需要一个全面的人类蛋白质结构目标组.
- 需要自动化工具来对数以百万计的蛋白质-连接体相互作用进行定量分析.
研究的目的:
- 创建一个精心策划的人类蛋白质结构的实验性确定数据库.
- 为了能够识别和分析人类蛋白质结构的目标体.
主要方法:
- 从蛋白质数据库 (PDB) 选择代表性人类蛋白质结构,基于序列覆盖,深度,分辨率和实验方法.
- 使用AutoDock Vina.与精选的蛋白质结构对接的小分子连接体.
- 开发了自动化工具来分析蛋白质 - 配体相互作用的亲和力和结合位点位置.
主要成果:
- 组建了一个精心策划的人类蛋白质结构实验确定的数据库.
- 成功将小分子连接物与精选的蛋白质结构对接起来.
- 通过自动化分析证明了数据库的实用性,用于通过自动化分析识别人类蛋白质结构目标组.
结论:
- 策划的人类蛋白质结构目标基因组数据库是结构生物信息学的宝贵资源.
- 数据库可以通过更新的结构和额外的连接体来扩展.
- 未来的工作将整合实验结构与AlphaFold预测和多域组装,以获得更完整的地图.
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