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O uso da estrutura cristalográfica da TbFeSODB2 na otimização do desenho de inibidores específicos, através de experimentos de co-cristalização com compostos já conhecidos, cujos mecanismos ainda não são perfeitamente esclarecidos, ou com bibliotecas de fragmentos.
A atual base de dados disponibilizou um número satisfatório de seqüências para a análise do acoplamento estatístico, onde dois importantes centros reguladores da atividade e especificidade pelo metal foram identificados. No entanto, os resultados devem ser considerados parciais, uma vez que não existem seqüências depositadas na base de dados suficientes para representar tetrâmeros de ferro nem dímeros de manganês, o que sugere que no futuro, com a ampliação dos projetos de genoma, a mesma análise poderá fornecer significativas informações adicionais.
No futuro pretende-se usar mutagenese sítio dirigida dos resíduos identificados nos clusters específicos de cada metal e estado oligomérico, para avaliar o impacto na:
- Atividade catalítica - Especificidade pelo metal
- Estrutura local e eletrônica do sítio usando EPR - Potencial redox
O uso de mutações simples e em conjunto, envolvendo a troca de resíduos associados à especificiade de um dado metal por outro, serão usados para entender como a estrutura da cadeia polipeptídica influencia as propriedades catalíticas do sitio ativo.
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