Protein Structural Statistics with PSS

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• 作者：Thomas Gaillard ; Benjamin B. L. Schwarz ; Yassmine Chebaro ; Roland H. Stote ; Annick Dejaegere
• 刊名：Journal of Chemical Information and Modeling
• 出版年：2013
• 出版时间：September 23, 2013
• 年：2013
• 卷：53
• 期：9
• 页码：2471-2482
• 全文大小：579K
• 年卷期：v.53,no.9(September 23, 2013)
• ISSN：1549-960X

文摘

Characterizing the variability within an ensemble of protein structures is a common requirement in structural biology and bioinformatics. With the increasing number of protein structures becoming available, there is a need for new tools capable of automating the structural comparison of large ensemble of structures. We present Protein Structural Statistics (PSS), a command-line program written in Perl for Unix-like environments, dedicated to the calculation of structural statistics for a set of proteins. PSS can perform multiple sequence alignments, structure superpositions, calculate Cartesian and dihedral coordinate statistics, and execute cluster analyses. An HTML report that contains a convenient summary of results with figures, tables, and hyperlinks can also be produced. PSS is a new tool providing an automated way to compare multiple structures. It integrates various types of structural analyses through an user-friendly and flexible interface, facilitating the access to powerful but more specialized programs. PSS is easy to modify and extend and is distributed under a free and open source license. The relevance of PSS is illustrated by examples of application to pertinent biological problems.