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Computational structural analysis of proteins of Mycobacterium tuberculosis and a resource for identifying off-targets

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An Erratum to this article was published on 05 July 2012

Abstract

Advancement in technology has helped to solve structures of several proteins including M. tuberculosis (MTB) proteins. Identifying similarity between protein structures could not only yield valuable clues to their function, but can also be employed for motif finding, protein docking and off-target identification. The current study has undertaken analysis of structures of all MTB gene products with available structures was analyzed. Majority of the MTB proteins belonged to the α/β class. 23 different protein folds are used in the MTB protein structures. Of these, the TIM barrel fold was found to be highly conserved even at very low sequence identity. We identified 21 paralogs and 27 analogs of MTB based on domains and EC classification. Our analysis revealed that many of the current drug targets share structural similarity with other proteins within the MTB genome, which could probably be off-targets. Results of this analysis have been made available in the Mycobacterium tuberculosis Structural Database (http://bmi.icmr.org.in/mtbsd/MtbSD.php/search.php) which is a useful resource for current and novel drug targets of MTB.

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Acknowledgments

The authors wish to acknowledge Indian Council of Medical Research (ICMR) - Biomedical Informatics and National Institute for Research in Tuberculosis for the funding provided. We also thank Mr. Senthilnathan, National Institute for Research in Tuberculosis (NIRT) for editing figures.

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Authors and Affiliations

  1. Department of Biomedical Informatics, National Institute for Research in Tuberculosis, Chetpet, Chennai, India

    Sameer Hassan, Abhimita Debnath & Luke Elizabeth Hanna

  2. Department of Statistics, National Institute for Research in Tuberculosis, Chetpet, Chennai, India

    Vasantha Mahalingam

  3. Department of Clinical Research, National Institute for Research in Tuberculosis, Chetpet, Chennai, 600031, India

    Luke Elizabeth Hanna

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  1. Sameer Hassan
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  2. Abhimita Debnath
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Correspondence to Luke Elizabeth Hanna.

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Hassan, S., Debnath, A., Mahalingam, V. et al. Computational structural analysis of proteins of Mycobacterium tuberculosis and a resource for identifying off-targets. J Mol Model 18, 3993–4004 (2012). https://doi.org/10.1007/s00894-012-1412-5

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  • DOI: https://doi.org/10.1007/s00894-012-1412-5

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