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Structural Environment and Stability of the Complexes Formed Between Calmodulin and Actinyl Ions
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2016-03-08 00:00:00 , DOI: 10.1021/acs.inorgchem.5b02440 Florian Brulfert 1 , Samir Safi 1 , Aurélie Jeanson 1 , Ernesto Martinez-Baez 1 , Jérôme Roques 1 , Catherine Berthomieu 2, 3, 4 , Pier-Lorenzo Solari 5 , Sandrine Sauge-Merle 2, 3, 4 , Éric Simoni 1
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2016-03-08 00:00:00 , DOI: 10.1021/acs.inorgchem.5b02440 Florian Brulfert 1 , Samir Safi 1 , Aurélie Jeanson 1 , Ernesto Martinez-Baez 1 , Jérôme Roques 1 , Catherine Berthomieu 2, 3, 4 , Pier-Lorenzo Solari 5 , Sandrine Sauge-Merle 2, 3, 4 , Éric Simoni 1
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Because of their presence in the nuclear fuel cycle, neptunium and uranium are two actinides of main interest in case of internal contamination. Complexation of UVI and NpV by the target protein calmodulin (CaMWT) was therefore studied herein. Both actinides have two axial oxygen atoms, which, charge aside, makes them very similar structurally wise. This work combines spectroscopy and theoretical density functional theory (DFT) calculations. Structural characterization was performed by extended X-ray absorption fine structure (EXAFS) at the LIII-edge for each studied actinide. Models for the binding site of the protein were developed and then refined by using DFT to fit the obtained experimental EXAFS data. The effect of hydrolysis was also considered for both actinides (the uranyl experiment was performed at pH 3 and 6, while the neptunyl experiment was conducted at pH 7 and 9). The effect of the pH variation was apparent on the coordination sphere of the uranyl complexes, while the neptunyl complex characteristics remained stable under both studied conditions. The DFT calculations showed that at near physiological pH the complex formed by CaMWT with the neptunium ion is more stable than the one formed with uranyl.
中文翻译：
钙调蛋白与Act离子之间形成的配合物的结构环境和稳定性
由于their和铀存在于核燃料循环中，因此在内部污染的情况下，interest和铀是主要关注的两个act系元素。因此，本文研究了靶蛋白钙调蛋白（CaM WT）对U VI和Np V的络合。两种act系元素都有两个轴向氧原子，这些氧原子除了带电荷外，在结构上也非常相似。这项工作结合了光谱学和理论密度泛函理论（DFT）的计算。在L III处通过扩展X射线吸收精细结构（EXAFS）进行结构表征-每个研究的act系元素的边缘。开发了蛋白质结合位点的模型，然后通过使用DFT进行拟合以适合获得的实验EXAFS数据。还考虑了两种act系元素的水解效果（铀酰实验在pH 3和6进行，而庚二烯实验在pH 7和9进行）。pH值变化对铀酰复合物配位域的影响是显而易见的，而在两个研究条件下，海藻酰基复合物的特性仍保持稳定。DFT计算表明，在接近生理pH的条件下，CaM WT与n离子形成的复合物比由铀酰形成的复合物更稳定。
更新日期：2016-03-08
中文翻译：
钙调蛋白与Act离子之间形成的配合物的结构环境和稳定性
由于their和铀存在于核燃料循环中，因此在内部污染的情况下，interest和铀是主要关注的两个act系元素。因此，本文研究了靶蛋白钙调蛋白（CaM WT）对U VI和Np V的络合。两种act系元素都有两个轴向氧原子，这些氧原子除了带电荷外，在结构上也非常相似。这项工作结合了光谱学和理论密度泛函理论（DFT）的计算。在L III处通过扩展X射线吸收精细结构（EXAFS）进行结构表征-每个研究的act系元素的边缘。开发了蛋白质结合位点的模型，然后通过使用DFT进行拟合以适合获得的实验EXAFS数据。还考虑了两种act系元素的水解效果（铀酰实验在pH 3和6进行，而庚二烯实验在pH 7和9进行）。pH值变化对铀酰复合物配位域的影响是显而易见的，而在两个研究条件下，海藻酰基复合物的特性仍保持稳定。DFT计算表明，在接近生理pH的条件下，CaM WT与n离子形成的复合物比由铀酰形成的复合物更稳定。
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