iPBA: a tool for protein structure comparison using sequence alignment strategies.: Structural Alphabet Alignment

Jean-Christophe Gelly 1 Agnel Praveen Joseph 1 Narayanaswamy Srinivasan 2 Alexandre De Brevern 1, *
* Auteur correspondant
1 DSIMB - Dynamique des Structures et Interactions des Macromolécules Biologiques
2 Molecular Biophysics Unit
Abstract : With the immense growth in the number of available protein structures, fast and accurate structure comparison has been essential. We propose an efficient method for structure comparison, based on a structural alphabet. Protein Blocks (PBs) is a widely used structural alphabet with 16 pentapeptide conformations that can fairly approximate a complete protein chain. Thus a 3D structure can be translated into a 1D sequence of PBs. With a simple Needleman-Wunsch approach and a raw PB substitution matrix, PB-based structural alignments were better than many popular methods. iPBA web server presents an improved alignment approach using (i) specialized PB Substitution Matrices (SM) and (ii) anchor-based alignment methodology. With these developments, the quality of ∼88% of alignments was improved. iPBA alignments were also better than DALI, MUSTANG and GANGSTA(+) in >80% of the cases. The webserver is designed to for both pairwise comparisons and database searches. Outputs are given as sequence alignment and superposed 3D structures displayed using PyMol and Jmol. A local alignment option for detecting subs-structural similarity is also embedded. As a fast and efficient 'sequence-based' structure comparison tool, we believe that it will be quite useful to the scientific community. iPBA can be accessed at http://www.dsimb.inserm.fr/dsimb_tools/ipba/.
Keywords : amino acid structural alphabet Protein Blocks semi-global alignment anchorbased alignment protein folds structural comparison protein structure mining Protein Data Bank
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Article dans une revue
Nucleic Acids Research, Oxford University Press, 2011, 39 (Web Server issue), pp.W18-23. 〈10.1093/nar/gkr333〉
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Soumis le : mardi 29 novembre 2011 - 14:58:27
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Jean-Christophe Gelly, Agnel Praveen Joseph, Narayanaswamy Srinivasan, Alexandre De Brevern. iPBA: a tool for protein structure comparison using sequence alignment strategies.: Structural Alphabet Alignment. Nucleic Acids Research, Oxford University Press, 2011, 39 (Web Server issue), pp.W18-23. 〈10.1093/nar/gkr333〉. 〈inserm-00646241〉

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