In silico studies of Echinococcus granulosus FABPs

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Título

In silico studies of Echinococcus granulosus FABPs

Tema

PROTEINAS
ECHINOCOCCUS GRANULOSUS
BIBLIOGRAFIA NACIONAL QUIMICA
2013

Abstract

Fatty acid (FA) binding proteins are small intracellular proteins whose members exhibit great diversity and low similarity at the primary structure level, but a highly conserved three-dimensional structure. Characterised by a high-affinity non-covalent binding of hydrophobic ligands, these proteins have a molecular mass of 14–15 kDa with a characteristic β-barrel structure. Members of this family have been identified along the zoological scale, with Platyhelminthes being the more primitive organisms where they have been reported. Two FA binding proteins (FABPs), EgFABP1 and EgFABP2, with 88% similarity have been identified in Echinococcus granulosus. In an effort to understand why two such similar proteins are expressed by this organism, we performed an in silico analysis of the binding capabilities of both proteins. The crystallographic structure of EgFABP1 was utilised as a template to model EgFABP2, and both were docked against palmitate, oleate, linoleate and arachidonate. The docked structures were submitted to 4 ns molecular dynamics simulations, and their protein–ligand interaction energies were measured. The collected data demonstrated that linoleate and arachidonate had the higher interaction energies when bound to EgFABP1 and that palmitate and linoleate had the higher interaction energies when bound to EgFABP2. External and internal binding surfaces were analysed, showing differences at both levels. Internal surface compositions suggested that both proteins could have preferences for certain FAs. Comparisons of the holo and apo forms of each protein indicated that the ligand imposed subtle, but specific modifications that could trigger surface signals. The differences found between the proteins under study suggest that they could have functional uniqueness in the parasite's metabolism.

Autor

Estevez, Adriana

Fuente

Journal of Biomolecular Structure and Dynamics  v. 31, no. 2, 2013. -- p. 224-239

Editor

Taylor and Francis

Fecha

2013

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Identificador

DOI: 10.1080/07391102.2012.698246
Fecha de agregación
August 2, 2013
Colección
Bibliografía Nacional Química
Tipo de Elemento
Document
Etiquetas
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Citación
Estevez, Adriana, “In silico studies of Echinococcus granulosus FABPs,” RIQUIM - Repositorio Institucional de la Facultad de Química - UdelaR, accessed March 28, 2024, https://riquim.fq.edu.uy/items/show/675.
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