Developing predictive rules for coordination geometry from visible circular dichroism of copper(II) and nickel(II) ions in histidine and amide main-chain complexes

Stanyon Helen F.; Cong Xiaojing; Chen Yan; Shahidullah Nabeela; Rossetti Giulia; Dreyer Jens; Papamokos George; Carloni Paolo; Viles John H.

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Developing predictive rules for coordination geometry from visible circular dichroism of copper(II) and nickel(II) ions in histidine and amide main-chain complexes

机译：从组氨酸和酰胺主链复合物中铜（II）和镍（II）离子的可见圆二色性发展配位几何的预测规则

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Circular dichroism (CD) spectroscopy in the visible region (vis-CD) is a powerful technique to study metal-protein interactions. It can resolve individual d-d electronic transitions as separate bands and is particularly sensitive to the chiral environment of the transition metals. Modern quantum chemical methods enable CD spectra calculations from which, along with direct comparison with the experimental CD data, the conformations and the stereochemistry of the metal-protein complexes can be assigned. However, a clear understanding of the observed spectra and the molecular configuration is largely lacking. In this study, we compare the experimental and computed vis-CD spectra of Cu2+-loaded model peptides in square-planar complexes. We find that the spectra can readily discriminate the coordination pattern of Cu2+ bound exclusively to main-chain amides from that involving both main-chain amides and a side-chain (i.e. histidine side-chain). Based on the results, we develop a set of empirical rules that relates the appearance of particular vis-CD spectral features to the conformation of the complex. These rules can be used to gain insight into coordination geometries of other Cu2+ -or Ni2+-protein complexes.

机译：可见光区域的圆二色谱（CD）光谱（vis-CD）是研究金属-蛋白质相互作用的强大技术。它可以将单独的d-d电子跃迁解析为单独的谱带，并且对过渡金属的手性环境特别敏感。现代量子化学方法可以进行CD光谱计算，并与实验CD数据进行直接比较，从而确定金属-蛋白质复合物的构象和立体化学。然而，在很大程度上缺乏对所观察到的光谱和分子构型的清楚理解。在这项研究中，我们比较了在方形平面复合物中负载Cu2 +的模型肽的实验和计算的vis-CD光谱。我们发现，光谱可以容易地将仅结合于主链酰胺的Cu 2+的配位模式与涉及主链酰胺和侧链（即组氨酸侧链）的配位模式区分开。基于结果，我们开发了一组经验规则，这些规则将特定的vis-CD光谱特征的外观与复合物的构型相关联。这些规则可用于深入了解其他Cu2 +或Ni2 +-蛋白质复合物的配位几何。

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《The FEBS journal》 |2014年第17期|共10页
作者
Stanyon Helen F.; Cong Xiaojing; Chen Yan; Shahidullah Nabeela; Rossetti Giulia; Dreyer Jens; Papamokos George; Carloni Paolo; Viles John H.;
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正文语种 eng
中图分类生物化学;
关键词
CD; Cu2+; density functional theory; Ni2+; protein;

机译：CD;Cu2 +;密度泛函理论;Ni2 +;蛋白质;

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1. Developing predictive rules for coordination geometry from visible circular dichroism of copper(II) and nickel(II) ions in histidine and amide main-chain complexes [J] . Stanyon Helen F., Cong Xiaojing, Chen Yan, The FEBS journal . 2014,第17期

机译：从组氨酸和酰胺主链复合物中铜（II）和镍（II）离子的可见圆二色性发展配位几何的预测规则
2. Zinc(II), Copper(II), and Nickel(II) Complexes of Bis(tripodal) Diamide Ligands - Reversible Switching of the Amide Coordination Mode upon Deprotonation [J] . Hahn FE, Schroder H, Pape T, European journal of inorganic chemistry . 2010,第6期

机译：双（三脚架）二酰胺配体的锌（II），铜（II）和镍（II）配合物-去质子化时酰胺配位模式的可逆转换
3. Nickel (II) and copper (II) coordination complexes with tetradentate amide derivatives of 2-oximinopropionic acid [J] . FRITSKIl L O, SKOPENKO V. V, PRISYAZHNAYA Y. V Украинский химический журнал . 2000,第3a4期

机译：镍（II）和铜（II）与2-氧亚氨基丙酸四齿酰胺衍生物的配位化合物
4. Binding modes of histidine in copper(II) complexes of oligopeptides-a circular dichroism study [C] . Ilze Vosekalna, Bela Gyurcsik, Erik Larsen European Peptide Symposium . 2002

机译：寡肽铜（II）铜（II）复合物中组氨酸的结合模式 - 圆形二色性研究
5. Relationship between ligand structure and reactivity for copper(II) complex mediated hydrolysis of phosphate diesters, carboxylic esters, and amides. Part~I. Hydrolysis of phosphate diesters promoted by copper(II) complexes. Part~II. Hydrolysis of carboxylic esters and amides catalyzed by copper(II) complexes. [D] . Jubian, Vrej. 1991

机译：铜（II）配合物介导的磷酸二酯，羧酸酯和酰胺水解的配体结构与反应性之间的关系。第一部分铜（II）配合物促进的磷酸二酯的水解。第二部分铜（II）配合物催化的羧酸酯和酰胺的水解。
6. Copper(II)-bis-Histidine Coordination Structure in Fibrillar Amyloid-β Peptide Fragment and Model Complexes Revealed by using Electron Spin Echo Envelope Modulation Spectroscopy [O] . Jessica Hernández-Guzmán, Li Sun, Anil K. Mehta, -1

机译：电子自旋回波包络调制光谱法揭示原纤维淀粉样β肽片段中铜（II）-双-组氨酸的配位结构和模型配合物
7. Metal Complexes with Amino Acid Amides. II. Preparations and Circular Dichroism Behavior of the Copper(II) Complexes [O] . Takashi Komorita, Jinsai Hidaka, Yoichi Shimura 1969

机译：金属配合物与氨基酸酰胺。 II。铜（II）复合物的制剂和圆形二色性行为
8. Dimethyl Sulfoxide Complexes of Chromium(Iii), Manganese(Ii), Iron(Iii), Nickel(Ii), and Copper(Ii) Nitrates and Magnesium and Nickel(Ii) Perchlorates. Part 1. Preparation and Nuclear Magnetic Resonance and Infrared Studies [R] . Moniz, W. B., Poranski, C. F., Venezky, D. L. 1967

机译：二甲基亚砜配合物的铬（III），锰（Ii），铁（Iii），镍（Ii）和铜（Ii）硝酸盐和镁和镍（Ii）高氯酸盐。第1部分。制备和核磁共振和红外研究

Developing predictive rules for coordination geometry from visible circular dichroism of copper(II) and nickel(II) ions in histidine and amide main-chain complexes

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