Determinación del estado de protonación del sitio activo de la beta-secretasa a partir de la simulación de dinámica

Hwangseo Park1, Sangyoub Lee

  • 1School of Chemistry and Molecular Engineering, and Center for Molecular Catalysis, Seoul National University, Seoul 151-747, South Korea. hwangseo@snu.ac.kr

Resumen

Memapsin 2 (BACE), crucial en la enfermedad de Alzheimer, tiene estados ambiguos de protonación del ácido aspártico. Las simulaciones revelan que Asp228, no Asp32, actúa como el receptor de enlace de hidrógeno para los inhibidores, guiando el diseño de fármacos.

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