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Mapeo de la vía de reconocimiento del sustrato en el citocromo P450

Navjeet Ahalawat1, Jagannath Mondal1

  • 1Tata Institute of Fundamental Research, Center for Interdisciplinary Sciences , Hyderabad 500107 , India.

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|November 28, 2018
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Las enzimas del citocromo P450 utilizan una única vía dominante para el acceso al sustrato, que implica cambios estructurales inducidos por el sustrato en lugar de grandes aberturas de proteínas. Esto aclara cómo los sustratos llegan al centro catalítico en estas metalloenzimas vitales.

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Área de la Ciencia:

  • La bioquímica
  • Enzimología
  • Biología estructural

Sus antecedentes:

  • Los citocromo P450 son metalloenzimas cruciales para el metabolismo y la desintoxicación de los fármacos.
  • El mecanismo de acceso del sustrato a su sitio activo sigue sin estar claro, especialmente teniendo en cuenta las estructuras cristalinas cerradas.

Objetivo del estudio:

  • Investigar si la heterogeneidad conformacional en el citocromo P450 conduce a vías de acceso al sustrato variadas.
  • Elucidar el mecanismo de entrada del sustrato en el centro catalítico del citocromo P450.

Principales métodos:

  • Las simulaciones de dinámica molecular atómica (multi-microsegundos).
  • Análisis de la asociación espontánea del sustrato con P450cam.
  • Modelado de estado de Markov y análisis de energía libre.

Principales resultados:

  • El reconocimiento del sustrato en P450cam se produce a través de una única vía dominante bien definida.
  • La unión al sustrato implica un canal de superficie clave y desplazamientos de la cadena lateral inducidos por el sustrato.
  • El acceso al centro catalítico no requiere la apertura de proteínas a gran escala.

Conclusiones:

  • El reconocimiento del sustrato del citocromo P450 es impulsado por reorganizaciones estructurales inducidas por el sustrato.
  • Se establece un modelo completo para el acceso al sustrato en el citocromo P450, conciliando los hallazgos anteriores.