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Mecanismo de reacción de la hidrolasa de epoxido soluble: conocimientos de simulaciones de dinámica molecular
Birgit Schiøtt1, Thomas C Bruice
1Department of Chemistry, Aarhus University, 8000 Aarhus, Denmark. birgit@chem.au.dk
Journal of the American Chemical Society
|December 6, 2002
Resumen
Las simulaciones de dinámica molecular revelan cómo la hidrolasa de epoxido soluble (sEH) cataliza las reacciones. Una histidina protonada es crucial para la estabilidad del sitio activo, y Tyr465 guía la regioselectividad del sustrato a través de enlaces de hidrógeno.
Área de la Ciencia:
- La bioquímica es la bioquímica.
- Química computacional es la química computacional.
- Enzimología Enzimología.
Sus antecedentes:
- La hidrolasa de epóxido soluble (sEH) juega un papel vital en el metabolismo de los epóxidos a los diolos circundantes.
- Comprender el mecanismo catalítico de sEH es crucial para el desarrollo de fármacos y la investigación bioquímica.
Objetivo del estudio:
- Para dilucidar el mecanismo catalítico de la hidrolasa de epoxido soluble (sEH) utilizando simulaciones de dinámica molecular.
- Para investigar la unión al sustrato, las funciones de los residuos del sitio activo y la dinámica de la reacción.
Principales métodos:
- Se realizaron simulaciones de dinámica molecular de sEH con 1S,2S-trans-metilestireno óxido.
- Se analizaron las conformaciones de unión al sustrato, los estados de protonación del sitio activo y las interacciones de enlace de hidrógeno.
- Investigó los movimientos de dominio colectivo y su relación con el mecanismo catalítico.
Principales resultados:
- Se identificó una conformación de unión preferida al sustrato que implica el pi-sandwiching entre Tyr381 y His523.
- Se determinó que una histidina protonada es esencial para la integridad del sitio activo.
- Se observaron conformistas de ataque cercano (NAC) el 5,3% del tiempo, con un ataque nucleófilo principalmente en C(1).
- Encontró que el enlace de hidrógeno de Tyr465 con el oxígeno del sustrato es crítico para la regioselectividad y la separación de los reactivos.
- Se identificaron movimientos de dominio colectivo anticorrelacionados entre la región del cap y la tríada catalítica.
Conclusiones:
- El estudio proporciona información detallada sobre el mecanismo catalítico de sEH, destacando las interacciones y dinámicas clave de los residuos.
- El enlace de hidrógeno de Tyr465 es esencial para controlar la regioselectividad, y el protonado His523 mantiene la estabilidad del sitio activo.
- Los movimientos de dominio colectivo pueden desempeñar un papel en la conversión de los conformistas de ataque cercano a estados de transición.
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