IF 5.2 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Mayank Kumar, R. S. Rathore
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引用次数: 0

摘要

1963 年推出的扭转角(ϕ、ψ)拉马钱德兰立体图被广泛用于蛋白质结构验证和模型构建。该领域的许多发展使得开发一种绘制各种类型图谱的实用工具变得十分必要,其具体原因如下:(i) 研究不同类型(甘氨酸、缬氨酸/烯丙基、前/反/顺-脯氨酸和一般)的二维和三维图谱,解决不同立体环境和构象频率分布的问题;(ii) 研究含有非标准残基的多肽;(iii) 更好地可视化和分析模拟中的构象偏移和转换;(iv) 分析三个可旋转键的扭转角,如依赖于骨架的首选旋转体。RamPlot 工具可在线(https://www.ramplot.in)或离线(通过 GitHub、https://github.com/mayank2801/ramplot 和 PyPI 存储库)访问。它是为天然和非标准残基绘制和解释各种拉马钱德兰图的独特工具,否则使用现有工具和服务器是不可行的。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

RamPlot: a webserver to draw 2D, 3D and assorted Ramachandran (ϕ, ψ) maps

RamPlot: a webserver to draw 2D, 3D and assorted Ramachandran (ϕ, ψ) maps

The Ramachandran steric map of torsion angles (ϕ, ψ) introduced in 1963 has been widely used for protein structure validation and model building. Many developments in the field have made it essential to develop a utility to plot assorted types of maps for the following specific reasons: (i) to investigate different types (Gly, Val/Ile, pre/trans/cis-Pro and general) of 2D and 3D maps, addressing the diverse steric environments and frequency distribution of conformations, (ii) to examine polypeptides containing non-standard residues, (iii) for better visualization and analysis of conformational excursions and transitions in simulation, and (iv) to analyse torsion angles across three rotatable bonds such as preferred backbone-dependent rotamers. The utility RamPlot is accessible online (https://www.ramplot.in) and offline (via GitHub, https://github.com/mayank2801/ramplot and PyPI repository). It serves as a unique tool to draw and interpret a great variety of Ramachandran maps for natural and non-standard residues, which is otherwise unfeasible using existing tools and servers.

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来源期刊
Journal of Applied Crystallography
Journal of Applied Crystallography CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY
CiteScore
7.80
自引率
3.30%
发文量
178
期刊介绍: Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non-crystalline matter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusion-controlled phase transformations, structure-property relationships, structural changes of defects, interfaces and surfaces, etc. Developments of instrumentation and crystallographic apparatus, theory and interpretation, numerical analysis and other related subjects are also covered. The journal is the primary place where crystallographic computer program information is published.
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