利用核磁共振光譜自動化決定蛋白質在水溶液中的三度空間結構

Automated 3D Structure Determination of Proteins in Solution Using NMR Spectra

林意然(Yi-Jan Lin) ； Peter Güntert

《科儀新知》 146期 (2005/06) Pp. 87-93

https://doi.org/10.29662/IT.200506.0009

摘要

藥物設計的主要基礎之一是了解生物大分子結構與功能之間的關係，三度空間結構扮演一個關鍵的角色，因為結構的知識對於了解一種蛋白質的物理、化學及生物的特性是必須的。直到最近，以NMR決定蛋白質結構仍然是一項辛苦的工作，對於每一種新的蛋白質結構，光譜學家都得花上數個月到幾年的時間，其實很多耗時的工作，像是光譜的分析，都可藉由自動化的計算系統更有效率地完成(上標 (1-3))。本文將簡介一個自動化NMR蛋白質結構計算的方法，CYANA，以及如何利用此方法決定蛋白質的三度空間結構。

並列摘要

Understanding the relationship between structure and function of biological macromolecules is one of the key elements of rational drug design. The three-dimensional structure has a pivotal role, since its knowledge is essential to understand the physical, chemical, and biological properties of a protein. Until recently NMR protein structure determination has remained a laborious undertaking that occupied a trained spectroscopist over several months or few years for each new protein structure. It has been recognized that many of the time-consuming interactive tasks like the process of spectral analysis can be done more efficiently by automated, computational systems. This article will introduce a program of automated NMR structure calculation, CYANA (combined assignment and dynamics algorithm for NMR applications), and how to utilize it to determine three-dimensional structures of proteins.