Visualizing KcsA conformational changes upon ion binding by infrared spectroscopy and atomistic modeling.
Visualizing KcsA conformational changes upon ion binding by infrared spectroscopy and atomistic modeling.
复制标题
可视化红外光谱和原子建模对离子结合的KCSA构象变化。
DOI：
10.1021/acs.jpcb.5b02223
复制
发表时间：
2015-05-07
影响因子：
3.3
通讯作者：
Vaziri, Alipasha
中科院分区：
文献类型：
--
作者：
Stevenson, Paul;Goetz, Christoph;Baiz, Carlos R.;Akerboom, Jasper;Tolonakoff, Andrei;Vaziri, Alipasha
通过将酰胺 I 傅里叶变换红外光谱与基于结构的光谱建模相结合，研究了钾通道 KcsA 选择性滤光片中离子结合的影响。 K+ 结合 KcsA 和 Na+ 结合 KcsA 之间的实验差异红外光谱与根据分子动力学模拟生成的结构系综建模的光谱具有良好的定性一致性。造成这些光谱差异的振动模式的分子起源不仅取决于选择性滤光片的结构差异，还取决于该区域周围的孔螺旋。此外，选择性过滤器中 K+ 或 Na+ 与羰基的配位有效地将这些羰基的振动与蛋白质的其余部分解耦，从而创建静电环境的局部探针。结果表明，在讨论 KcsA 的选择性和传输时有必要考虑周围螺旋的影响，并且在更一般的层面上，红外光谱为研究离子通道的结构和动力学提供了一种非微扰途径。
The effect of ion binding in the selectivity filter of the potassium channel KcsA is investigated by combining amide I Fourier-transform infrared spectroscopy with structure-based spectral modeling. Experimental difference IR spectra between K+-bound KcsA and Na+-bound KcsA are in good qualitative agreement with spectra modeled from structural ensembles generated from molecular dynamics simulations. The molecular origins of the vibrational modes contributing to differences in these spectra are determined not only from structural differences in the selectivity filter but also from the pore helices surrounding this region. Furthermore, the coordination of K+ or Na+ to carbonyls in the selectivity filter effectively decouples the vibrations of those carbonyls from the rest of the protein, creating local probes of the electrostatic environment. The results suggest that it is necessary to include the influence of the surrounding helices in discussing selectivity and transport in KcsA and, on a more general level, that IR spectroscopy offers a nonperturbative route to studying the structure and dynamics of ion channels.
登录
查看更多内容
影响因子：
56.9
作者：
Doyle, DA;Cabral, JM;MacKinnon, R
通讯作者：
MacKinnon, R
影响因子：
3.3
作者：
Hayashi, Tomoyuki;Mukamel, Shaul
通讯作者：
Mukamel, Shaul
DOI：
10.1073/pnas.0409035102
发表时间：
2005-05-17
影响因子：
11.1
作者：
Ihee, H;Rajagopal, S;Moffat, K
通讯作者：
Moffat, K
影响因子：
4.4
作者：
Mukherjee, P;Krummel, AT;Zanni, MT
通讯作者：
Zanni, MT
影响因子：
64.8
作者：
通讯作者：
--