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硫K边缘XAS和DFT对烯酸酸酶的计算:非黑米铁活性部位的几何和电子结构.

Abhishek Dey1, Marina Chow, Kayoko Taniguchi

  • 1Department of Chemistry, Stanford University, California 94305, USA.

Journal of the American Chemical Society
|January 13, 2006
PubMed
概括

硫X射线吸收光谱和DFT计算揭示了酸酸酶 (NHase) 的活性位点. 该研究确定了关键的硫结合型氨酸残留物,包括非活性和活性NHase形式.

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科学领域:

  • 生物化学 生物化学
  • 无机化学 无机化学
  • 计算化学的计算化学

背景情况:

  • 酸盐酸酶 (NHase) 是一种非血铁酶,对酸盐代谢至关重要.
  • 了解活性位点的几何和电子结构是阐明NHase的催化机制的关键.
  • 含硫的配体在金属酶的协调和功能中起着至关重要的作用.

研究的目的:

  • 为了研究烯酸酶活性位点的几何和电子结构.
  • 为了识别不同NHase状态中与铁中心协调的特定含硫物种.
  • 为了将X射线吸收光谱 (XAS) 数据与密度函数理论 (DFT) 计算相对应,进行详细的结构分析.

主要方法:

  • 硫K边缘X射线吸收光谱 (XAS) 用于探测电子结构.
  • 密度函数理论 (DFT) 的计算用于几何优化和电子结构分析.
  • 酸盐 (RS(-)) - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 和硫酸盐 (RSO((2) (((-)) 结合的模型复合物被合成并作为基准.

主要成果:

  • 硫K边缘XAS对含硫的配体的氧化状态敏感.
  • 硫酸盐 (RSO(-)) 的质子化导致光谱变化和S-O键的延长.
  • 酶的活性部位含有酸盐 (CysS(-),硫酸盐 (CysSOH) 和硫酸盐 (CysSO(2) ((-)) 的氨酸残留物,其不活性 (NO结合) 和活性 (光解) 两种形式.
  • 在NO结合的NHase中,铁的有效核电荷 (Zeff) 与光解的Fe (III) 形式相似,这是由于与NO的强烈pi反结合造成的.

结论:

  • 该研究成功地确定了NHase活性部位中的硫协调环境,使用XAS和DFT的组合.
  • 铁中心的电子结构受到非活性形式的协调NO联结体的显著影响.
  • 这些发现提供了关键的洞察力,对酸酸酶的结构功能关系.