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Molecular models of protein targets from Mycobacterium tuberculosis

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Abstract

Structural characterization of enzymes that belong to microbial metabolic pathways is very important for structure-based drug design since some of these proteins may be present in the bacterial genome, but absent in humans. Thus, metabolic pathways became potential targets for drug design. The motivation of this work is the fact that Mycobacterium tuberculosis is the cause of the deaths of millions of people in the world, so that the structural characterization of protein targets to propose new drugs has become essential. DBMODELING is a relational database, created to highlight the importance of methods of molecular modeling applied to the Mycobacterium tuberculosis genome with the aim of proposing protein-ligand docking analysis. There are currently more than 300 models for proteins from Mycobacterium tuberculosis genome in the database. The database contains a detailed description of the reaction catalyzed by each enzyme and their atomic coordinates. Information about structures, a tool for animated gif image, a table with a specification of the metabolic pathway, modeled protein, inputs used in modeling, and analysis methods used in this project are available in the database for download. The search tool can be used for reseachers to find specific pathways or enzymes.

Figure The shikimate pathway in the sequence of seven metabolic steps, from phosphoenolpyruvate and erythrose-4-phosphate until the conversion to chorismate.

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Acknowledgements

This work was supported by grants from FAPESP (Process Numbers: 02/10239–6, SMOLBNet 01/07532–0, 02/04383–7, 04/00217–0), CNPq, CAPES and Instituto do Milênio (CNPq-MCT). WFA, LAB, MSP, and DSS are researchers for the Brazilian Council for Scientific and Technological Development.

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Authors and Affiliations

  1. Programa de Pós-Graduação em Biofísica Molecular Departamento de Física, UNESP, São José do Rio Preto, SP, 15054-000, Brasil

    Nelson José Freitas da Silveira, Hugo Brandão Uchôa, José Henrique Pereira, Fernanda Canduri, Walter Filgueira de Azevedo Jr. & Walter Filgueira de Azevedo Jr.

  2. Rede Brasileira de Pesquisas em Tuberculose, Departamento de Biologia Molecular e Biotecnologia, UFRGS, Porto Alegre, RS, 91501-970, Brasil

    Luiz Augusto Basso

  3. Departamento de Biologia, Instituto de Biociências Laboratorio de Biologia Estrutural e Zooquímica, UNESP, Rio Claro, SP, 13506-900, Brasil

    Mário Sérgio Palma

  4. Centro para Toxinologia Aplicada, Instituto Butantan, São Paulo, SP, 05503-900, Brasil

    Fernanda Canduri, Mário Sérgio Palma & Walter Filgueira de Azevedo Jr.

  5. Centro para Pesquisa e Desenvolvimento em Biologia Molecular Estrutural e Funcional, PUCRS, Porto Alegre, RS, 90619-900, Brasil

    Diógenes Santiago Santos

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  1. Nelson José Freitas da Silveira
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  2. Hugo Brandão Uchôa
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  8. Walter Filgueira de Azevedo Jr.
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Correspondence to Walter Filgueira de Azevedo Jr..

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Silveira, N.J.F.d., Uchôa, H.B., Pereira, J.H. et al. Molecular models of protein targets from Mycobacterium tuberculosis. J Mol Model 11, 160–166 (2005). https://doi.org/10.1007/s00894-005-0240-2

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  • DOI: https://doi.org/10.1007/s00894-005-0240-2

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