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Binding sites and hydrophobic pockets in Human Thioredoxin 1 determined by normal mode analysis.
Philot, Eric Allison; Perahia, David; Braz, Antônio Sérgio Kimus; Costa, Mauricio Garcia de Souza; Scott, Luis Paulo Barbour.
Afiliação
  • Philot EA; Laboratório de Biologia Computacional e Bioinformática, Universidade Federal do ABC, Santo André, Brazil.
J Struct Biol ; 184(2): 293-300, 2013 Nov.
Article em En | MEDLINE | ID: mdl-24036282
The Thioredoxin (Trx) system plays important roles in several diseases (e.g. cancer, viral infections, cardiovascular and neurodegenerative diseases). Therefore, there is a therapeutic interest in the design of modulators of this system. In this work, we used normal mode analysis to identify putative binding site regions for Human Trx1 that arise from global motions. We identified three possible inhibitor's binding regions that corroborate previous experimental findings. We show that intrinsic motions of the protein are related to the exposure of hydrophobic regions and non-active site cysteines that could constitute new binding sites for inhibitors.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Tiorredoxinas Tipo de estudo: Prognostic_studies Limite: Humans Idioma: En Ano de publicação: 2013 Tipo de documento: Article

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Tiorredoxinas Tipo de estudo: Prognostic_studies Limite: Humans Idioma: En Ano de publicação: 2013 Tipo de documento: Article