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Efectos de la fosforilación en la isomerización cis/trans y la conformación de la columna vertebral de los motivos

Donald Hamelberg¹, Tongye Shen, J Andrew McCammon

¹Howard Hughes Medical Institute, Center for Theoretical Biological Physics, Department of Chemistry and Biochemistry, University of California at San Diego, La Jolla, CA 92093-0365, USA. dhamelbe@mccammon.ucsd.edu

Journal of the American Chemical Society

|February 11, 2005

Resumen

La dinámica molecular acelerada revela cómo la isomerización de la proteína espina dorsal cis/trans prolina está modulada por la fosforilación de la serina. Este método mejora el estudio de los cambios conformacionales lentos cruciales para la señalización celular.

Área de la Ciencia:

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

Sus antecedentes:

Las proteínas utilizan motivos de serina/treonina-prolina para la conmutación conformacional de la columna vertebral a través de la isomerización cis/trans del enlace peptídilo-prolílo.
La fosforilación de los residuos de serina/treonina regula esta conmutación en la señalización y transcripción, pero el mecanismo sigue sin estar claro debido a la naturaleza lenta de la isomerización.

Objetivo del estudio:

Investigar el mecanismo de la isomerización cis/trans de la prolina en los motivos serina-prolina.
Para explorar la influencia de la fosforilación de la serina en este proceso de isomerización y la conformación de la columna vertebral.
Aplicar un método de dinámica molecular acelerada para el estudio de las transiciones conformacionales lentas.

Principales métodos:

Utilizó un método de dinámica molecular acelerada (ADM) para simular la isomerización cis/trans de prolina.
Se estudiaron tanto los péptidos de serina-prolina no fosforilados como los fosforilados.
Se analizaron propiedades termodinámicas estadísticas y se compararon los resultados con datos experimentales.

Principales resultados:

La dinámica molecular acelerada supera eficientemente las barreras energéticas para la isomerización cis/trans de la prolina.
La fosforilación disminuye las tasas de isomerización y favorece una conformación de columna vertebral alfa-helical.
La isomerización es asimétrica y depende del ángulo de la columna vertebral psi, y la fosforilación altera esta relación.

Conclusiones:

La dinámica molecular acelerada es una poderosa herramienta para estudiar las lentas transiciones conformacionales en las biomoléculas.
La fosforilación tiene un impacto significativo en la dinámica de isomerización de la prolina y en la estructura de la columna vertebral de la proteína.
Los hallazgos proporcionan información sobre la regulación de la función de las proteínas a través de la isomerización de la prolina.

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