WEBnm@ v2.0: Web server and services for comparing protein flexibility

BMC Bioinformatics

Software

Edvin Fuglebakk¹  Siv M Hollup¹  Kidane M Tekle¹  Svenn H Grindhaug¹  Lars Skjærven²  Sandhya P Tiwari³  Nathalie Reuter³  Tristan Cragnolini⁴ 

[1] Computational Biology Unit, Department of Informatics, University of Bergen, Bergen, Norway;Department of Biomedicine, University of Bergen, Bergen, Norway;Computational Biology Unit, Department of Informatics, University of Bergen, Bergen, Norway;Department of Molecular Biology, University of Bergen, Bergen, Norway;Computational Biology Unit, Department of Informatics, University of Bergen, Bergen, Norway;Department of Molecular Biology, University of Bergen, Bergen, Norway;Computational Biology Unit, Department of Informatics, University of Bergen, Bergen, Norway;Present address: University Chemical Laboratories, University of Cambridge, Lensfield Road, CB2 1EW, Cambridge, UK;

关键词: Elastic network models;    Normal mode analysis;    Comparative analysis;    Web-tool;    TIM barrels;    Adenylate Kinase;    Bhattacharyya Coefficient;   

DOI  :  10.1186/s12859-014-0427-6

 received in 2014-09-13, accepted in 2014-12-11,  发布年份 2014

来源: Springer

【 摘 要 】

BackgroundNormal mode analysis (NMA) using elastic network models is a reliable and cost-effective computational method to characterise protein flexibility and by extension, their dynamics. Further insight into the dynamics–function relationship can be gained by comparing protein motions between protein homologs and functional classifications. This can be achieved by comparing normal modes obtained from sets of evolutionary related proteins.ResultsWe have developed an automated tool for comparative NMA of a set of pre-aligned protein structures. The user can submit a sequence alignment in the FASTA format and the corresponding coordinate files in the Protein Data Bank (PDB) format. The computed normalised squared atomic fluctuations and atomic deformation energies of the submitted structures can be easily compared on graphs provided by the web user interface. The web server provides pairwise comparison of the dynamics of all proteins included in the submitted set using two measures: the Root Mean Squared Inner Product and the Bhattacharyya Coefficient. The Comparative Analysis has been implemented on our web server for NMA, WEBnm@, which also provides recently upgraded functionality for NMA of single protein structures. This includes new visualisations of protein motion, visualisation of inter-residue correlations and the analysis of conformational change using the overlap analysis. In addition, programmatic access to WEBnm@ is now available through a SOAP-based web service. Webnm@ is available at http://apps.cbu.uib.no/webnma.ConclusionWEBnm@ v2.0 is an online tool offering unique capability for comparative NMA on multiple protein structures. Along with a convenient web interface, powerful computing resources, and several methods for mode analyses, WEBnm@ facilitates the assessment of protein flexibility within protein families and superfamilies. These analyses can give a good view of how the structures move and how the flexibility is conserved over the different structures.

【 授权许可】

Unknown   
© Tiwari et al.; licensee BioMed Central. 2015. This article is published under license to BioMed Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.