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Factores que rigen el estado de protonación de la histidina unida al Zn en las proteínas: un estudio DFT/CDM

Yen-lin Lin¹, Carmay Lim

¹Institute of Biomedical Science, Academic Sinica, Taipei 11529, Taiwan ROC.

Journal of the American Chemical Society

|February 26, 2004

Resumen

El estado de protonación de la histidina en los sitios de unión al zinc depende de la accesibilidad del disolvente y del zinc.

Área de la Ciencia:

La bioquímica es la bioquímica.
Química computacional es la química computacional.
Biología Estructural Biología estructural.

Sus antecedentes:

El estado de protonación de la histidina es crucial para la función de la enzima.
Los sitios de unión de zinc a menudo cuentan con tríadas His-Asp / Glu.
Comprender estos sitios es clave para elucidar el mecanismo enzimático.

Objetivo del estudio:

Investigar los factores que influyen en su protonación en los sitios de unión al Zn.
Determinar el papel de los ligandos de la segunda capa en la transferencia de protones.
Evaluar el impacto de las tríadas Zn-His-Asp/Glu en el agua unida al Zn.

Principales métodos:

Combinación de cálculos mecánicos cuánticos y dieléctricos de continuo.
Energías libres calculadas para la desprotonación del imidazol/agua unido al Zn.
Analizó varios modelos complejos de Zn.

Principales resultados:

El estado de protonación se rige por la accesibilidad del disolvente en el sitio de unión del metal y la acidez de Zn Lewis.
Los ligandos de la segunda capa, incluidos los carbonilos de la columna vertebral, pueden aceptar protones.
Asp/Glu en tríadas puede estabilizar cationes en cavidades enterradas.

Conclusiones:

Zn-Su protonación es sensible al microambiente.
Las interacciones de la segunda capa juegan un papel importante en la modulación de las propiedades del sitio del metal.
Los hallazgos se alinean con las observaciones experimentales en metalloenzimas.

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