Ligand-Capped Cobalt(II) Multiplies the Value of the Double-Histidine Motif for PCS NMR Studies,Journal of the American Chemical Society

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Ligand-Capped Cobalt(II) Multiplies the Value of the Double-Histidine Motif for PCS NMR Studies
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2023-02-14 , DOI: 10.1021/jacs.2c12021
Wenkai Zhu ₁ , Darian T Yang _{1,

2} , Angela M Gronenborn _{1,

2}

Affiliation

In structural studies by NMR, pseudocontact shifts (PCSs) provide both angular and distance information. For proteins, incorporation of a di-histidine (diHis) motif, coordinated to Co²⁺, has emerged as an important tool to measure PCS. Here, we show that using different Co(II)-chelating ligands, such as nitrilotriacetic acid (NTA) and iminodiacetic acid (IDA), resolves the isosurface ambiguity of Co²⁺-diHis and yields orthogonal PCS data sets with different Δχ-tensors for the same diHis-bearing protein. Importantly, such capping ligands effectively eliminate undesired intermolecular interactions, which can be detrimental to PCS studies. Devising and employing ligand-capping strategies afford versatile and powerful means to obtain multiple orthogonal PCS data sets, significantly extending the use of the diHis motif for structural studies by NMR.

中文翻译：

配体封端的钴 (II) 使双组氨酸基序在 PCS NMR 研究中的价值倍增

在 NMR 结构研究中，赝接触位移 (PCS) 提供角度和距离信息。对于蛋白质，掺入与 Co ²⁺协调的二组氨酸 (diHis) 基序已成为测量 PCS 的重要工具。在这里，我们证明使用不同的 Co(II) 螯合配体，例如次氮基三乙酸 (NTA) 和亚氨基二乙酸 (IDA)，可以解决 Co ²⁺ -diHis 的等值面模糊性，并产生具有不同 Δχ 张量的正交 PCS 数据集对于相同的带有二组氨酸的蛋白质。重要的是，这种封端配体有效地消除了不需要的分子间相互作用，这可能不利于 PCS 研究。设计和采用配体加帽策略提供了获得多个正交 PCS 数据集的通用且强大的方法，显着扩展了 diHis 基序在 NMR 结构研究中的用途。

更新日期：2023-02-14

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