Theoretical Studies of the Catalytic Mechanism of the Dihydroxyacetone Kinase
Dihydroxyacetone kinases (DHAKs) catalyse the transfer of the phosphoryl group from adenosine triphosphate (ATP) to dihydroxyacetone (Dha) generating Dha phosphate (Dha-P), a very important specie for C-C bond formation in nature. Kinases are present in humans and they are involved in cancer progres...
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| Tipo de recurso: | tesis doctoral |
| Estado: | Versión publicada |
| Fecha de publicación: | 2017 |
| País: | España |
| Institución: | CBUC, CESCA |
| Repositorio: | TDR. Tesis Doctorales en Red |
| OAI Identifier: | oai:www.tdx.cat:10803/436901 |
| Acceso en línea: | http://hdl.handle.net/10803/436901 http://dx.doi.org/10.6035/14026.2017.149273 http://mediaserver.csuc.cat/tdx/documents/40/84/98/4084984048396410099845584293785676930/ |
| Access Level: | acceso abierto |
| Palabra clave: | Dihidroxiacetona quinasa Catálisis Polifosfato inorgánico Adenosín trifosfato QM/MM Fosfato Química 544 |
| Sumario: | Dihydroxyacetone kinases (DHAKs) catalyse the transfer of the phosphoryl group from adenosine triphosphate (ATP) to dihydroxyacetone (Dha) generating Dha phosphate (Dha-P), a very important specie for C-C bond formation in nature. Kinases are present in humans and they are involved in cancer progression, inflammation and autoimmune disorders. In this Doctoral Thesis, it has been studied the molecular mechanism of the phosphoryl transfer from ATP to Dha in aqueous solution and in the DHAK of Escherichia coli employing the quantum mechanical/molecular mechanical (QM/MM) hybrid methodology. In addition, in collaboration with a experimental group of Madrid, it has been performed the tuning of the phosphoryl donor specificity in the DHAK from Citrobacter freundii, from ATP to inorganic polyphosphate, a very advantageous compound. It has been analyzed the binding effects of this compound with the enzyme and also the chemical reaction with the Dha. |
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