The Catalytic Mechanism of Human Transketolase |
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| Authors: | Dr Mario Prejanò Dr Fabiola Estefany Medina Prof Pedro Alexandrino Fernandes Prof Nino Russo Prof Maria Joao Ramos Prof Tiziana Marino |
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| Institution: | 1. Dipartimento di Chimica e Tecnologie Chimiche, Università della Calabria, Via Ponte Pietro Bucci, 87036 Arcavacata di Rende (CS), Italy;2. UCIBIO, REQUIMTE, Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade do Porto, Rua do Campo Alegre s/n, 4169-007 Porto, Portugal |
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| 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. |
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| Keywords: | human transketolase catalytic mechanism potential energy surfaces density functional theory rate determining step |
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