Localizing the Charged Side Chains of Ion Channels within the Crowded Charge Models.
Localizing the Charged Side Chains of Ion Channels within the Crowded Charge Models.
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拥挤电荷模型中离子通道的带电侧链的局部化
DOI：
10.1021/ct300768j
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发表时间：
2013
影响因子：
5.5
通讯作者：
P. Carloni
中科院分区：
文献类型：
--
作者：
Finnerty J. J;R. Eisenberg;P. Carloni
Nonner及其同事的选择性的简化粗粒度模型预测了各种不同离子通道的离子选择性。该模型包括通道的带电残基和渗透离子的带电原子。然而，它的MC实现并没有利用越来越大的结构信息。在这里，我们引入的通道的带电残基到模型的哈密顿量的位置。在DEKANa+通道中，这使我们能够将赖氨酸的拓扑位置直接与预测的选择性相关联。在大肠杆菌的NanC通道中，所产生的离子群体的巨大变化预测了新的选择性区域和结合位点，这些区域和结合位点可以与结构信息直接相关。这些结果具有明确的热力学性质，这些性质通过结构细节进行了显着修改，从而允许对分子细节进行新的见解。
The simplified coarse grained models of selectivity of Nonner and co-workers predict ion selectivity for a variety of different ion channels. The model includes the charged atoms of the channel’s charged residues and permeant ions. However its MC implementation does not take advantage of the increasingly large body of structural information available. Here, we introduce the location of the channel’s charged residues into the model’s Hamiltonian. In theDEKANa+channel, this allows us to correlate the lysine’s topological location directly with the predicted selectivity. In the NanC channel, from Escherichia coli, the dramatic variation in the resulting ion population predicts novel selectivity regions and binding sites that can be directly correlated with structural information. These results have well-defined thermodynamic properties that are significantly modified by structural detail allowing new insights with molecular detail.