不同晶体形式下肌红蛋白动力学的比较。
Comparison of the dynamics of myoglobin in different crystal forms.
作者信息
Phillips G N
机构信息
Department of Biochemistry and Cell Biology, Rice University, Houston, Texas 77251.
出版信息
Biophys J. 1990 Feb;57(2):381-3. doi: 10.1016/S0006-3495(90)82540-6.
Abstract
Crystals have been grown of "sperm whale" myoglobin produced in Escherichia coli from a synthetic gene and the structure has been solved to 1.9 A resolution. Because of a remaining initiator methionine, this protein crystallizes in a different space group from native sperm whale myoglobin. The three-dimensional structure of the synthetic protein is essentially identical to the native sperm whale protein. However, the crystallographic B-factors for parts of the molecule are quite different in the two crystal forms, and provide a measure of the effect of different packing constraints on the flexibility of the protein. The effect of the packing forces is to reduce the mobility of the protein in the regions of contact and thereby introduce differences in mobilities between the two crystal forms. Discrepancies between mobilities calculated from molecular dynamics simulations and crystallography can be reduced by considering the data from both crystal forms.
摘要
通过合成基因在大肠杆菌中产生的“抹香鲸”肌红蛋白已培养出晶体，其结构已解析到1.9埃分辨率。由于残留起始甲硫氨酸，该蛋白质结晶于与天然抹香鲸肌红蛋白不同的空间群。合成蛋白质的三维结构与天然抹香鲸蛋白质基本相同。然而，分子的某些部分在两种晶体形式中的晶体学B因子差异很大，这提供了不同堆积限制对蛋白质灵活性影响的一种度量。堆积力的作用是降低蛋白质在接触区域的流动性，从而在两种晶体形式之间引入流动性差异。通过考虑两种晶体形式的数据，可以减少由分子动力学模拟和晶体学计算得出的流动性之间的差异。
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