Color tuning in binding pocket models of the chlamydomonas-type channelrhodopsins.
Color tuning in binding pocket models of the chlamydomonas-type channelrhodopsins.
复制标题
衣藻型视紫红质通道蛋白结合口袋模型的颜色调节。
DOI：
--
复制
发表时间：
2011
影响因子：
3.3
通讯作者：
M. Elstner
中科院分区：
文献类型：
--
作者：
K. Welke;Jan S Frähmcke;Hiroshi C. Watanabe;P. Hegemann;M. Elstner
我们研究了衣原体型通道紫质（ChRs）和细菌紫质（BR）之间吸收最大值的变化。从BR x射线结构开始，我们通过在发色团附近突变多达28个氨基酸来模拟chr结合口袋中的颜色调整。通过在量子力学/分子力学（QM/MM）框架下应用高效自一致电荷密度泛函紧密结合（SCC-DFTB）方法，包括显式极化和用半经验OM2/MRCI方法和从头算SORCI方法计算激发能，我们已经证明，BR的结合口袋中的多个突变引起了与实验观察到的BR和chr之间的吸收最大值位移相同的大的次变色位移。这项研究进一步表明，席夫碱基和复杂反离子附近的突变导致了与视网膜更强但更灵活的相互作用，这可能是在chr中发现的光谱模式的可能解释。
We examined the shift of absorption maxima between the chlamydomonas-type channelrhodopsins (ChRs) and bacteriorhodopsin (BR). Starting from the BR X-ray structure, we modeled the color tuning in the binding pockets of the ChRs by mutating up to 28 amino acids in the vicinity of the chromophore. By applying the efficient self-consistent charge density functional tight binding (SCC-DFTB) method in a quantum mechanical/molecular mechanical (QM/MM) framework, including explicit polarization and calculating excitation energies with the semiempirical OM2/MRCI method and the ab initio SORCI method, we have shown that multiple mutations in the binding pocket of BR causes large hypsochromic shifts that are of the same order as the experimentally observed shifts of the absorption maxima between BR and the ChRs. This study further demonstrates that mutations in the proximity of the Schiff base and complex counterion lead to a stronger but more flexible interaction with the retinal, which could serve as a possible explanation for the spectral patterns found in the ChRs.
DOI：
10.1021/jp074167r
发表时间：
2007-10
期刊：
The journal of physical chemistry. A
影响因子：
--
作者：
Yang Yang-Yang;Haibo Yu;D. York;Q. Cui;M. Elstner
通讯作者：
Yang Yang-Yang;Haibo Yu;D. York;Q. Cui;M. Elstner
影响因子：
5.6
作者：
Luecke, H;Schobert, B;Lanyi, JK
通讯作者：
Lanyi, JK
影响因子：
15
作者：
Hoffmann, Michael;Wanko, Marius;Elstner, Marcus
通讯作者：
Elstner, Marcus