Molecular modeling of 2-nitropropane dioxygenase domain of Mycobacterium tuberculosis H37Rv and docking of herbal ligands.
Indian J Biochem Biophys
;
2011 June; 48(3): 164-169
Artículo
en Inglés
| IMSEAR
| ID: sea-135315
ABSTRACT
The 3D structure of enoyl reductase (ER) domain generated by the SWISS MODEL server contains the 2-nitropropane dioxygenase (2NPD) structure displaying the TIM barrel fold. Though TIM barrel fold is made up of both main and inserted domains, in our study, we could only predict the structure of the main domain, which had central barrel of eight β-strands surrounded by eight α-helices. Superimposition of the 2NPD region of ER domain of Mycobacterium tuberculosis H37Rv on to the corresponding region of 2UVA_G revealed a good structural alignment between the two, suggesting this template to be a good structural homologue. Among various herbal ligands that were screened as inhibitors, daucosterol was found to bind in closest proximity to the flavin mono nucleotide (FMN) binding site with the lowest docking energy
Texto completo:
Disponible
Índice:
IMSEAR (Asia Sudoriental)
Asunto principal:
Conformación Proteica
/
Proteínas Bacterianas
/
Sitios de Unión
/
Datos de Secuencia Molecular
/
Modelos Moleculares
/
Alineación de Secuencia
/
Secuencia de Aminoácidos
/
Homología de Secuencia de Aminoácido
/
Estructura Secundaria de Proteína
/
Dioxigenasas
Tipo de estudio:
Estudio pronóstico
Idioma:
Inglés
Revista:
Indian J Biochem Biophys
Año:
2011
Tipo del documento:
Artículo
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