蛋白質結構與動態之關係

Abstract

蛋白質的功能與動態相關。由於結構生物學的進步，存放於蛋白質資料庫 (the Protein Data Bank, PDB) 的蛋白質結構數目快速增加，如何由結構資訊有效率地導出蛋白質動態相當重要。最近的研究中，質量中心模型 (Centroid model, CM) 與加權接觸數模型 (Weighted contact number model, WCN)皆成功利用結構資訊重現溫度因子 (temperature factor or B-factor)。在本篇論文中，我們發現另外一個重要的結構特徵: 溶劑可接觸表面 (Solvent accessible surface, SAS)與溫度因子相關。此外，使溶劑可接觸表面設定檔 (profile)平滑，與溫度因子間的關聯係數可更增進。我們用數據化統計方式研究這些特徵/模型，結果顯示它們彼此為高度相關。雖然根本的物理原理尚不明瞭，然而這些發現幫助我們更加了解蛋白質結構與動態的關係。

With the progress in experimental structural biology, the number of protein structures deposited in Protein Data Bank (PDB) grows rapidly. Hence, it is important to extract dynamic properties from protein structures efficiently. In recent researches, the Centroid model (CM) and the Weighted contact number model (WCN) were successful in reproducing B-factor from structural information. In this study, we discovered that another important structural feature: solvent accessible surface (SAS) is related to B-factor. Moreover, smoothing SAS profile can further improve its correlation with B-factor. We performed numerical statistical analysis on these features/models and the results showed that they are highly correlated with one another. Although the underlying physical principles remain unclear, our results will be useful in the study of protein structure-dynamics relationship.