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Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules
Published on: July 25, 2013
Investigaciones estadísticas y teóricas sobre la direccionalidad de las interacciones S...O no enlazadas.
Michio Iwaoka1, Shinya Takemoto, Shuji Tomoda
1Department of Life Sciences, Graduate School of Arts and Sciences, The University of Tokyo, Komaba, Meguro-ku, Tokyo 153-8902, Japan. iwaoka@selen.c.u-tokyo.ac.jp
Journal of the American Chemical Society
|August 29, 2002
Resumen
Las interacciones azufre-oxígeno en las proteínas difieren de las moléculas pequeñas debido a las preferencias direccionales. Comprender estas interacciones no unidas es clave para la estructura de las proteínas y el diseño molecular.
Área de la Ciencia:
- La bioquímica es la bioquímica.
- Física Química Física Química es la física de la química.
Sus antecedentes:
- Se observan interacciones no unidas de azufre-oxígeno (S...O) en las proteínas.
- Las interacciones S...O observadas en las proteínas exhiben diferentes preferencias direccionales en comparación con los compuestos orgánicos pequeños.
Objetivo del estudio:
- Para investigar la discrepancia en las propensiones direccionales de la interacción S...O entre proteínas y pequeñas moléculas orgánicas.
- Para dilucidar los factores que rigen la geometría de las interacciones SO.
Principales métodos:
- Búsqueda exhaustiva de las interacciones S...O en la base de datos estructural de Cambridge (CSD).
- Cálculos de MP2 en complejos modelo de compuestos de disulfuro de dimetilo y carbonilo.
Principales resultados:
- El átomo de oxígeno prefiere acercarse al azufre desde la parte posterior del enlace S-C o S-S (dirección sigma ((S)).
- El azufre puede acercarse al oxígeno carbonílico en el plano (dirección n) o fuera del plano (dirección pi).
- La dirección pi (O) es preferible para las interacciones S...O (amida), consistentes con las estructuras de las proteínas.
Conclusiones:
- Las características estructurales de las interacciones S...O están influenciadas por el tipo de grupo carbonilo.
- Las interacciones SO pueden desempeñar un papel en el control de las estructuras de las proteínas.
- Las propiedades direccionales de las interacciones S...O ofrecen potencial para aplicaciones de diseño molecular.
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