Dataset Information

3DBIONOTES v2.0: a web server for the automatic annotation of macromolecular structures.

ABSTRACT:

Motivation

Complementing structural information with biochemical and biomedical annotations is a powerful approach to explore the biological function of macromolecular complexes. However, currently the compilation of annotations and structural data is a feature only available for those structures that have been released as entries to the Protein Data Bank.

Results

To help researchers in assessing the consistency between structures and biological annotations for structural models not deposited in databases, we present 3DBIONOTES v2.0, a web application designed for the automatic annotation of biochemical and biomedical information onto macromolecular structural models determined by any experimental or computational technique.

Availability and implementation

The web server is available at http://3dbionotes-ws.cnb.csic.es.

Contact

jsegura@cnb.csic.es.

Supplementary information

Supplementary data are available at Bioinformatics online.

SUBMITTER: Segura J

PROVIDER: S-EPMC5870569 | biostudies-literature | 2017 Nov

REPOSITORIES: biostudies-literature

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Publications

3DBIONOTES v2.0: a web server for the automatic annotation of macromolecular structures.

Segura Joan J Sanchez-Garcia Ruben R Martinez Marta M Cuenca-Alba Jesus J Tabas-Madrid Daniel D Sorzano C O S COS Carazo J M JM

Bioinformatics (Oxford, England) 20171101 22

<h4>Motivation</h4>Complementing structural information with biochemical and biomedical annotations is a powerful approach to explore the biological function of macromolecular complexes. However, currently the compilation of annotations and structural data is a feature only available for those structures that have been released as entries to the Protein Data Bank.<h4>Results</h4>To help researchers in assessing the consistency between structures and biological annotations for structural models n ...[more]

PMID: 28961691

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Project description: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.

Dataset Information

3DBIONOTES v2.0: a web server for the automatic annotation of macromolecular structures.

Motivation

Results

Availability and implementation

Contact

Supplementary information

Publications

3DBIONOTES v2.0: a web server for the automatic annotation of macromolecular structures.

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