The Catalytic Mechanism of Human Transketolase

• Type: Article in International Scientific Journal
• Date: 2019

Authors

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

Journal

Title: ChemPhysChem

Vol. 20

Pages: 2881-2886

ISSN: 1439-4235

Publisher: Wiley-Blackwell

Indexing

ISI Web of Knowledge - 9 Citations

Scopus - 11 Citations

Other information

Authenticus ID: 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 6