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. 2019 Nov 5;20(21):2881-2886.
doi: 10.1002/cphc.201900650. Epub 2019 Sep 11.

The Catalytic Mechanism of Human Transketolase

Mario Prejanò  1 , Fabiola Estefany Medina  2 , Pedro Alexandrino Fernandes  2 , Nino Russo  1 , Maria Joao Ramos  2 , Tiziana Marino  1
Affiliations

The Catalytic Mechanism of Human Transketolase

Mario Prejanò et al. Chemphyschem. .

Abstract

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.

Keywords: catalytic mechanism; density functional theory; human transketolase; potential energy surfaces; rate determining step.

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