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首页> 外文期刊>Journal of Molecular Biology >Water molecules in the binding cavity of intestinal fatty acid binding protein: dynamic characterization by water 17O and 2H magnetic relaxation dispersion.
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Water molecules in the binding cavity of intestinal fatty acid binding protein: dynamic characterization by water 17O and 2H magnetic relaxation dispersion.

机译：肠道脂肪酸结合蛋白结合腔中的水分子：由水17O和2H磁弛豫分散液动态表征。

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摘要

The hydration of intestinal fatty acid binding protein (IFABP) in apo-form and complexed with palmitate, oleate, and 1-anilino-8-naphthalene sulfonate (ANS) has been studied by water 17O and 2H magnetic relaxation dispersion (MRD) measurements. These ligands bind in a large internal cavity, displacing most of the crystallographically identified cavity water molecules. Unlike most other proteins, IFABP gives rise to MRD profiles with two dispersion steps. The low-frequency dispersion yields a correlation time of 7 ns at 300 K, matching the known tumbling time of IFABP. The dispersion amplitude requires only three (apo) or four (holo) long-lived and ordered water molecules (residence time 0.01-4 microseconds at 300 K). Comparison of MRD profiles from the different complexes indicates that the displaced cavity water molecules are short-lived. The few long-lived (>10 ns) water molecules required by the MRD data are tentatively assigned to crystallographic hydration sites on the basis of accessibility, positional order, and H-bonding. The amplitude of the high-frequency dispersion corresponds to 10-20 moderately ordered water molecules, with a correlation time of ca. 1 ns that may reflect a transient opening of the cavity required for exchange with external water. Copyright 1999 Academic Press.
机译：通过水17O和2H磁弛豫分散液（MRD）的测量研究了脱辅基形式的肠道脂肪酸结合蛋白（IFABP）的水合，并与棕榈酸酯，油酸酯和1-苯胺基-8-萘磺酸盐（ANS）形成复合物。这些配体结合在一个大的内部空腔中，从而取代了大多数晶体学上确定的空腔水分子。与大多数其他蛋白质不同，IFABP通过两个分散步骤产生了MRD图谱。低频色散在300 K时的相关时间为7 ns，与已知的IFABP翻转时间相匹配。色散幅度仅需要三个（载脂蛋白）或四个（完整）长寿且有序的水分子（在300 K下的停留时间为0.01-4微秒）。来自不同配合物的MRD图谱的比较表明，置换的空腔水分子是短寿命的。根据可访问性，位置顺序和氢键，将MRD数据所需的少量长寿命（> 10 ns）水分子暂时分配给晶体水化位点。高频色散的幅度对应于10-20个中度有序的水分子，相关时间约为。 1 ns可能反映了与外部水交换所需的空腔的瞬时打开。版权所有1999，学术出版社。

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