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Zinc and cadmium complexation of L‐methionine: An infrared multiple photon dissociation spectroscopy and theoretical study
Journal of Mass Spectrometry ( IF 2.3 ) Pub Date : 2020-05-26 , DOI: 10.1002/jms.4580 Georgia C Boles 1 , Brandon C Stevenson 1 , Randy L Hightower 1 , Giel Berden 2 , Jos Oomens 2, 3 , P B Armentrout 1
Journal of Mass Spectrometry ( IF 2.3 ) Pub Date : 2020-05-26 , DOI: 10.1002/jms.4580 Georgia C Boles 1 , Brandon C Stevenson 1 , Randy L Hightower 1 , Giel Berden 2 , Jos Oomens 2, 3 , P B Armentrout 1
Affiliation
Methionine (Met) cationized with Zn2+, forming Zn (Met–H)+(ACN) where ACN = acetonitrile, Zn (Met–H)+, and ZnCl+(Met), as well as Cd2+, forming CdCl+(Met), were examined by infrared multiple photon dissociation (IRMPD) action spectroscopy using light generated from the FELIX free electron laser. A series of low‐energy conformers for each complex was found using quantum‐chemical calculations in order to identify the structures formed experimentally. For all four complexes, spectral comparison indicated that the main binding motif observed is a charge solvated, tridentate structure where the metal center binds to the backbone amino group nitrogen, backbone carbonyl oxygen (where the carboxylic acid is deprotonated in two of the Zn2+ complexes), and side‐chain sulfur. For all species, the predicted ground structures reproduce the experimental spectra well, although low‐lying conformers characterized by similar binding motifs may also contribute in each system. The current work provides valuable information regarding the binding interaction between Met and biologically relevant metals. Further, the comparison between the current work and previous analyses involving alkali metal cationized Met as well as cysteine (the other sulfur containing amino acid) cationized with Zn2+ and Cd2+ allows for the elucidation of important metal dependent trends associated with physiologically important metal–sulfur binding.
中文翻译:
L-蛋氨酸的锌和镉络合:红外多光子解离光谱学和理论研究
蛋氨酸(Met)与Zn 2+阳离子化,形成Zn(Met–H)+(ACN),其中ACN =乙腈,Zn(Met–H)+和ZnCl +(Met)以及Cd 2+,形成CdCl +使用由FELIX自由电子激光产生的光,通过红外多光子离解(IRMPD)作用光谱法检查(Met)。使用量子化学计算发现了每个复合物的一系列低能构象异构体,以鉴定实验形成的结构。对于所有四个配合物,光谱比较表明观察到的主要结合基序是电荷溶剂化的三齿结构,其中金属中心结合至主链氨基氮,主链羰基氧(其中两个Zn 2+中的羧酸被去质子化)配合物)和侧链硫。对于所有物种,尽管以相似的结合基序为特征的低洼构象异构体也可能在每个系统中起作用,但预测的地面结构可以很好地再现实验光谱。当前的工作提供了有关Met和生物学相关金属之间结合相互作用的有价值的信息。此外,当前工作与以前的分析之间的比较,涉及碱金属阳离子化的Met以及被Zn 2+和Cd 2+阳离子化的半胱氨酸(其他含硫氨基酸),可以阐明与生理重要的金属相关的重要趋势金属与硫的结合。
更新日期:2020-05-26
中文翻译:
L-蛋氨酸的锌和镉络合:红外多光子解离光谱学和理论研究
蛋氨酸(Met)与Zn 2+阳离子化,形成Zn(Met–H)+(ACN),其中ACN =乙腈,Zn(Met–H)+和ZnCl +(Met)以及Cd 2+,形成CdCl +使用由FELIX自由电子激光产生的光,通过红外多光子离解(IRMPD)作用光谱法检查(Met)。使用量子化学计算发现了每个复合物的一系列低能构象异构体,以鉴定实验形成的结构。对于所有四个配合物,光谱比较表明观察到的主要结合基序是电荷溶剂化的三齿结构,其中金属中心结合至主链氨基氮,主链羰基氧(其中两个Zn 2+中的羧酸被去质子化)配合物)和侧链硫。对于所有物种,尽管以相似的结合基序为特征的低洼构象异构体也可能在每个系统中起作用,但预测的地面结构可以很好地再现实验光谱。当前的工作提供了有关Met和生物学相关金属之间结合相互作用的有价值的信息。此外,当前工作与以前的分析之间的比较,涉及碱金属阳离子化的Met以及被Zn 2+和Cd 2+阳离子化的半胱氨酸(其他含硫氨基酸),可以阐明与生理重要的金属相关的重要趋势金属与硫的结合。