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[‹‹]VOLTAR
Unraveling the Catalytic mechanism of Nitrilases that employ a Cys-Lys-Glu catalytic triad.
Tutor/Responsável: NUNO MANUEL FERREIRA DE SOUSA DE AZEVEDO CERQUEIRA
Instituição: LABORATÓRIO ASSOCIADO PARA A QUÍMICA VERDE (REQUIMTE)
Local: FCUP
Área: BIOQUÍMICA / BIOFÍSICA
Ano Lectivo: 2017/2018
Duração: 6 meses
Data início: 2018-02-03
Data final: 2018-07-31
Vagas: 1
Podem candidatar-se: L :: Bioquímica (2º Ano) (3º Ano)
PERFIL DE COMPETÊNCIAS
Aluno de licenciatura em Bioquímica.
Aluno que tenha concluído a cadeira de Química Aplicada ao Design de Fármacos
PLANO DE ESTÁGIO
1. Introduction

Nitrilases have critical roles in plant-microbe interactions for defense,detoxification, nitrogen utilization, and plant hormone synthesis.
Most nitrilases are made up of a single polypeptide ranging from 32-45 kDa that exploit the Cys-lys- -glu catalytic triad which is essential for its active site function and enhancing its performance. Glu behaves as a catalytic base in activating the nucleophile Cys. Likewise, Lys was inferred to be the catalytic acid responsible for proton transfer to the substrate.
The role played by different catalytic triads, composed by different types of amino acids have been deeply studied in our research group in the last 4 years[1,2,3]. Most of them were found to employ similar catalytic mechanisms, while others were found to diverge significantly from those mechanisms. This fact is very important in industry since different catalytic triads can be employed to accelerate the synthesis of different compounds.



2. Objectives of this work

The catalytic mechanism of nitrilases, and the role played by the catalytic triad on the mechanism is still poorly understood. In this project, it is our objective to study by computational means the catalytic mechanism of nitrilases using QM/MM methodologies.
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