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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Recognition of phosphopeptides by a dinuclear copper(II) macrocyclic complex in a water : methanol 50: 50 v/v solution
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Recognition of phosphopeptides by a dinuclear copper(II) macrocyclic complex in a water : methanol 50: 50 v/v solution

机译：通过水中的甲核铜（II）致纯铜（II）致磷酸肽在水中的鉴别：甲醇50：50V / V溶液

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摘要

A new triethylbenzene-derived tetraazamacrocycle containing pyridyl spacers, L, was prepared and its dinuclear copper(II) complex was used as a receptor for the recognition of phosphorylated peptides in aqueous solution. A detailed study of the acid-base behaviour of L and its copper(II) complexation properties as well as of the cascade species with phosphorylated anions including two peptidic substrates was carried out in a H2O/MeOH (50 : 50 v/v) solution using different techniques, such as potentiometry, X-band EPR and DFT calculations. The association constants of the dinuclear receptor with the phosphorylated peptides and other anionic species revealed a clear preference towards phenylic phosphorylated substrates, with values ranging 3.96-5.35 log units. Single-crystal X-ray diffraction determination of the dicopper(II) complex of L showed the copper centres at a distance of 5.812(1) angstrom from one another, with the phosphate group of the PhPO42- substrate well accommodated between them. X-band EPR studies indicated a similar structure for this cascade complex and for the other cascade complexes with the phosphorylated anions studied. DFT studies of the [Cu2L(mu-OH)](3+) complex revealed a different conformation of the ligand that brings the two copper centres at a very short distance of 3.94 angstrom aided by the presence of a bridging hydroxide anion that provides a Cu center dot center dot center dot O center dot center dot center dot Cu angle of 167.3 degrees. This complex is EPR silent, in line with the singlet ground state obtained using CASSCF(2,2) calculations and DFT calculations with the broken-symmetry approach. This species coexists in solution with a complex in a different conformation, and having a Cu center dot center dot center dot Cu distance of 6.63 angstrom, in lower percentage.
机译：制备含有吡啶基间隔物，L，L的新的三乙基苯衍生的四唑罗基罗基，并将其二核铜（II）复合物用作识别水溶液中磷酸化肽的受体。在H 2 O / MeOH（50：50V / v）溶液中进行L及其铜（II）玻璃（II）络合特性以及磷酸化阴离子的钙（II）络合性能以及包括两个肽基底的磷酸化阴离子的详细研究使用不同的技术，例如电位测量，X波段EPR和DFT计算。用磷酸化肽和其他阴离子物质的二核受体的关联常数揭示了朝向苯基磷酸化基材的清晰偏好，值范围为3.96-5.35个对数。 L的单晶X射线衍射测定L的二极管（II）复合物在彼此的距离为5.812（1）埃距离的距离下，磷酸盐基团较好地容纳在它们之间。 X波段EPR研究表明该级联复合物的类似结构，以及与所研究的磷酸化阴离子的其他级联复合物。 [Cu 2L（MU-OH）]（3+）复合物的DFT研究显示了通过提供桥接的氢氧化物阴离子的存在，使两个铜中心在3.94埃的非常短的距离下提供两个铜中心的配体。 Cu中心点中心点中心点O中心点中心点中心点Cu角度为167.3度。这种复合体是epr沉默的，与使用Casscf（2,2）计算和使用破裂对称方法的DFT计算获得的单态接地状态。该物种在不同构象的复合物中与溶液共存，并且具有较低百分比的Cu中心点中心点中心点Cu距离为6.63埃。

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