Chen Xianfeng, Weber Irene, Harrison Robert W
Department of Biology, Georgia State University, Atlanta, Georgia 30302-4010, USA.
J Phys Chem B. 2008 Sep 25;112(38):12073-80. doi: 10.1021/jp802795a. Epub 2008 Aug 28.
Water plays a critical role in the structure and function of proteins, although the experimental properties of water around protein structures are not well understood. The water can be classified by the separation from the protein surface into bulk water and hydration water. Hydration water interacts closely with the protein and contributes to protein folding, stability, and dynamics, as well as interacting with the bulk water. Water potential functions are often parametrized to fit bulk water properties because of the limited experimental data for hydration water. Therefore, the structural and energetic properties of the hydration water were assessed for 105 atomic resolution (<or=1.0 A) protein crystal structures with a high level of hydration water by calculating the experimental water-protein radial distribution function or surface distribution function (SDF) and water radial distribution function (RDF). Two maxima are observed in SDF: the first maximum at a radius of 2.75 A reflects first shell and hydrogen bond interactions between protein and water, and the second maximum at 3.65 A reflects second shell and van der Waals interactions between water and nonpolar atoms of protein-forming clathrate-hydrate-like structures. Thus, the two shells do not overlap. The RDF showed the features of liquid water rather than solid ice. The first and second maxima of RDF at 2.75 and 4.5 A, respectively, are the same as for bulk water, but the peaks are sharper, indicating hydration water is more stable than bulk water. Both distribution functions are inversely correlated with the distribution of B factors (atomic thermal factors) for the waters, suggesting that the maxima reflect stable positions. Therefore, the average water structure near the protein surface has experimentally observable differences from bulk water. This analysis will help improve the accuracy for models of water on the protein surface by providing rigorous data for the effects of the apparent chemical potential of the water near a protein surface.
水在蛋白质的结构和功能中起着关键作用,尽管围绕蛋白质结构的水的实验性质尚未得到很好的理解。水可根据与蛋白质表面的距离分为体相水和水化水。水化水与蛋白质紧密相互作用,有助于蛋白质折叠、稳定性和动力学,同时也与体相水相互作用。由于水化水的实验数据有限,水势函数通常根据体相水的性质进行参数化。因此,通过计算实验性的水 - 蛋白质径向分布函数或表面分布函数(SDF)以及水径向分布函数(RDF),对105个具有高水化水水平的原子分辨率(≤1.0 Å)蛋白质晶体结构的水化水的结构和能量性质进行了评估。在SDF中观察到两个最大值:第一个最大值出现在半径为2.75 Å处,反映了蛋白质与水之间的第一壳层和氢键相互作用;第二个最大值出现在3.65 Å处,反映了水与形成笼形水合物样结构的蛋白质非极性原子之间的第二壳层和范德华相互作用。因此,这两个壳层不重叠。RDF显示出液态水而非固态冰的特征。RDF的第一和第二最大值分别在2.75 Å和4.5 Å处,与体相水相同,但峰值更尖锐,表明水化水比体相水更稳定。这两个分布函数都与水的B因子(原子热因子)分布呈负相关,表明最大值反映了稳定位置。因此,蛋白质表面附近的平均水结构在实验上与体相水存在可观察到的差异。该分析将通过提供关于蛋白质表面附近水的表观化学势影响的严格数据,有助于提高蛋白质表面水模型的准确性。