Molecular dynamic simulations and QM/MM studies addressed to build an active Tryptophan Synthase model. A critical enzyme to treat tuberculosis

• Tipo: Artigo em Livro de Atas de Conferência Internacional
• Data: 2019

Autores

Teixeira, CSS (Autor) Outra; Sergio Filipe Sousa (Autor) FCUP; Nuno M F S A Cerqueira (Autor) FCUP

Ata de Conferência Internacional

Título: 6th IEEE Portuguese Meeting on Bioengineering, ENBENG 2019 - Proceedings

6th IEEE Portuguese Meeting on Bioengineering, ENBENG 2019

22 February 2019 through 23 February 2019

Indexação

ISI Web of Knowledge - 0 Citações

Scopus - 1 Citação

Outras Informações

ID Authenticus: P-00Q-K2Y

DOI: 10.1109/enbeng.2019.8692492

Abstract (EN): The latest data from the World Health Organization (WHO) underline the urgent need for the validation of new targets against tuberculosis (TB). Tryptophan Synthase (TSase) has been pointed has a good candidate, but its allosteric particularities turn it into a challenge both for experimentalists and for computational biochemists. In this study, molecular dynamic simulations and QM/MM studies were performed to build a closed conformation of a TSase model containing the substrate Indole-3-glycerolphosphate (IGP) in the a-active site and the PLP in its external aldimine form in the beta-active site. The results have shown that there is a conserved water molecule in the alpha-active site of the enzyme that should be important for the catalytic process. The built model is stable and can be the basis for further studies.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 5