<i>S-</i>亚硝化肌红蛋白的光谱，动力学和水合,The Journal of Physical Chemistry B

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S-亚硝化肌红蛋白的光谱，动力学和水合
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2021-03-16 , DOI: 10.1021/acs.jpcb.0c10353
Haydar Taylan Turan ₁ , Markus Meuwly ₁

Affiliation

S-亚硝基化是NO在半胱氨酸硫醇侧链上的共价添加，是一种重要的过渡后修饰，可改变各种蛋白质的功能。研究了甲基封端的半胱氨酸模型系统和肌红蛋白在缩合相中S-亚硝基化的结构动力学和振动光谱。使用常规的点电荷和-SNO基团在物理上更现实的多极力场，发现SN和NO拉伸以及SNO弯曲振动可以被定位并与其他蛋白质模式区分开来模拟50 MbSNO K.稳定的顺式和反式的发现-MbSNO与对其他蛋白质的实验结果一致，对埋藏的-SNO的观察也是如此。对于MbSNO，在模拟中观察到的EF环的重新定位约3Å与可用的X射线结构一致，并且-SNO标签采用的构象与X射线结构总体上吻合良好。尽管-SNO基团的大小比-SH大，但MbSNO由于更强的静电相互作用，在前两个水合壳中吸收了更多的水分子。同样，当比较A螺旋和H螺旋之间的水合时，WT和MbSNO之间的差异最大为30％。这表明局部水合作用也可以通过亚硝基化来显着调节。

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Spectroscopy, Dynamics, and Hydration of S-Nitrosylated Myoglobin

S-Nitrosylation, the covalent addition of NO to the thiol side chain of cysteine, is an important post-transitional modification that can alter the function of various proteins. The structural dynamics and vibrational spectroscopy of S-nitrosylation in the condensed phase are investigated for the methyl-capped cysteine model system and for myoglobin. Using conventional point charge and physically more realistic multipolar force fields for the −SNO group, it is found that the SN- and NO-stretch and the SNO-bend vibrations can be located and distinguished from the other protein modes for simulations of MbSNO at 50 K. The finding of stable cis- and trans-MbSNO agrees with experimental findings on other proteins as is the observation of buried −SNO. For MbSNO the observed relocation of the EF loop in the simulations by ∼3 Å is consistent with the available X-ray structure, and the conformations adopted by the −SNO label are in good overall agreement with the X-ray structure. Despite the larger size of the −SNO group compared with −SH, MbSNO recruits more water molecules in the first two hydration shells due to stronger electrostatic interactions. Similarly, when comparing the hydration between the A- and H-helices, they differ by up to 30% between WT and MbSNO. This suggests that local hydration can also be significantly modulated through nitrosylation.

更新日期：2021-05-06

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