Structural determinants of ligand migration in Mycobacterium tuberculosis truncated hemoglobin O

Proteins
Leonardo BoechiDario A Estrin

Abstract

Mycobacterium tuberculosis is the causative agent of human tuberculosis, one of the most prevalent infectious diseases in the world. Its genome hosts the glbN and glbO genes coding for two proteins, truncated hemoglobin N (trHbN) and truncated hemoglobin O (trHbO), that belong to different groups (I and II, respectively) of the recently discovered trHb family of hemeproteins. The different expression pattern and kinetics rates constants for ligand association and NO oxidation rate suggest different functions for these proteins. Previous experimental and theoretical studies showed that, in trHbs, ligand migration along the internal tunnel cavity system is a key issue in determining the ligand-binding characteristics. The X-ray structure of trHbO has been solved and shows several internal cavities and secondary-docking sites. In this work, we present an extensive investigation of the tunnel/cavity system ofM. tuberculosis trHbO by means of computer-simulation techniques. We have computed the free-energy profiles for ligand migration along three found tunnels in the oxy and deoxy w.t. and mutant trHbO proteins. Our results show that multiple-ligand migration paths are possible and that several conserved residues such as TrpG8 play...Continue Reading

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Citations

Jan 5, 2011·The Journal of Biological Chemistry·Ivan BirukouJohn S Olson
Jan 9, 2013·The Journal of Biological Chemistry·Leonardo BoechiDarío A Estrin
Nov 16, 2010·Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry·Barry D HowesGiulietta Smulevich
Oct 12, 2011·The Journal of Physical Chemistry. B·Flavio FortiF Javier Luque
Apr 3, 2010·Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry·Luciana CapeceMarcelo A Marti
Dec 12, 2012·Journal of Inorganic Biochemistry·Dardo N FerreiroMarcelo A Martí
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Jan 3, 2016·Drug Discovery Today. Technologies·Carolina Estarellas MartinAxel Bidon-Chanal Badia
Mar 30, 2011·IUBMB Life·Maxime S HerouxKenneth W Olsen
May 7, 2016·Bioinformatics·Juan P BustamanteLeonardo Boechi
Mar 9, 2013·Biochimica Et Biophysica Acta·Luciana CapeceDario A Estrin
Dec 21, 2010·Archives of Biochemistry and Biophysics·Diego M MorenoLeonardo Boechi
Nov 6, 2014·The Journal of Physical Chemistry. B·Mostafa NategholeslamBruno Tomberli
Aug 2, 2016·The Journal of Physical Chemistry. B·Fernando M BoubetaLeonardo Boechi
Apr 16, 2017·Physics of Life Reviews·J Rydzewski, W Nowak
Nov 21, 2008·The Journal of Biological Chemistry·Victor GuallarSyun-Ru Yeh
Feb 23, 2019·Chemical Biology & Drug Design·Fernando Martín BoubetaMehrnoosh Arrar
Jun 5, 2013·Physical Chemistry Chemical Physics : PCCP·Stefania AbbruzzettiCristiano Viappiani
Aug 1, 2019·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Mauro BringasLuciana Capece
Jun 8, 2010·The Journal of Physical Chemistry. B·Damián E BikielDarío A Estrin
Sep 19, 2009·The Journal of Physical Chemistry. B·Liang XuXicheng Wang
Jan 15, 2014·The Journal of Physical Chemistry. B·Juan P BustamanteCristiano Viappiani
Jun 20, 2018·Inorganic Chemistry·Fernando M BoubetaSara E Bari
Nov 19, 2011·Journal of the American Chemical Society·Francesco P NicolettiGiulietta Smulevich
Dec 14, 2016·The Journal of Physical Chemistry. B·Mostafa NategholeslamBruno Tomberli

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