The Catalytic Mechanism of Human Transketolase

• Tipo: Artigo em Revista Científica Internacional
• Data: 2019

Autores

Prejano, M (Autor) Outra; Medina, FE (Autor) Outra; Pedro A Fernandes (Autor) FCUP; Russo, N (Autor) Outra; Ramos, MJ (Autor) FCUP; Marino, T (Autor) Outra

Revista

Título: ChemPhysChem

Vol. 20

Páginas: 2881-2886

ISSN: 1439-4235

Editora: Wiley-Blackwell

Indexação

ISI Web of Knowledge - 12 Citações

Scopus - 13 Citações

Outras Informações

ID Authenticus: P-00R-77V

DOI: 10.1002/cphc.201900650

Abstract (EN): We have computationally determined the catalytic mechanism of human transketolase (hTK) using a cluster model approach and density functional theory calculations. We were able to determine all the relevant structures, bringing solid evidences to the proposed experimental mechanism, and to add important detail to the structure of the transition states and the energy profile associated with catalysis. Furthermore, we have established the existence of a crucial intermediate of the catalytic cycle, in agreement with experiments. The calculated data brought new insights to hTK ' s catalytic mechanism, providing free-energy values for the chemical reaction, as well as adding atomistic detail to the experimental mechanism.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 6