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Probing the coordination properties of glutathione with transition metal ions (Cr2+, Mn2+, Fe2+, Co2+, Ni2+, Cu2+, Zn2+, Cd2+, Hg2+) by density functional theory.

ABSTRACT: Complexes formed by reduced glutathione (GSH) with metal cations (Cr(2+), Mn(2+),Fe(2+),Co(2+),Ni(2+),Cu(2+),Zn(2+),Cd(2+),Hg(2+)) were systematically investigated by the density functional theory (DFT). The results showed that the interactions of the metal cations with GSH resulted in nine different stable complexes and many factors had an effect on the binding energy. Generally, for the same period of metal ions, the binding energies ranked in the order of Cu(2+)>Ni(2+)>Co(2+)>Fe(2+)>Cr(2+)>Zn(2+)>Mn(2+); and for the same group of metal ions, the general trend of binding energies was Zn(2+)>Hg(2+)>Cd(2+). Moreover, the amounts of charge transferred from S or N to transition metal cations are greater than that of O atoms. For Fe(2+),Co(2+),Ni(2+),Cu(2+),Zn(2+),Cd(2+) and Hg(2+) complexes, the values of the Wiberg bond indices (WBIs) of M-S (M denotes metal cations) were larger than that of M-N and M-O; for Cr(2+) complexes, most of the WBIs of M-O in complexes were higher than that of M-S and M-N. Furthermore, the changes in the electron configuration of the metal cations before and after chelate reaction revealed that Cu(2+), Ni(2+),Co(2+) and Hg(2+) had obvious tendencies to be reduced to Cu(+),Ni(+),Co(+) and Hg(+) during the coordination process.

SUBMITTER: Liu J

PROVIDER: S-EPMC4119187 | biostudies-literature | 2014 Sep

REPOSITORIES: biostudies-literature

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Probing the coordination properties of glutathione with transition metal ions (Cr2+, Mn2+, Fe2+, Co2+, Ni2+, Cu2+, Zn2+, Cd2+, Hg2+) by density functional theory.

Liu Jianhua J Liu Hongxia H Li Yan Y Wang Haijun H

Journal of biological physics 20140614 4

Complexes formed by reduced glutathione (GSH) with metal cations (Cr(2+), Mn(2+),Fe(2+),Co(2+),Ni(2+),Cu(2+),Zn(2+),Cd(2+),Hg(2+)) were systematically investigated by the density functional theory (DFT). The results showed that the interactions of the metal cations with GSH resulted in nine different stable complexes and many factors had an effect on the binding energy. Generally, for the same period of metal ions, the binding energies ranked in the order of Cu(2+)>Ni(2+)>Co(2+)>Fe(2+)>Cr(2+)>Zn ...[more]

PMID: 24923419

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Project description:Oxygen binding by hemoglobin fixed in the T state either by crystallization or by encapsulation in silica gels is apparently noncooperative. However, cooperativity might be masked by different oxygen affinities of alpha and beta subunits. Metal hybrid hemoglobins, where the noniron metal does not bind oxygen, provide the opportunity to determine the oxygen affinities of alpha and beta hemes separately. Previous studies have characterized the oxygen binding by alpha(Ni2+)2beta(Fe2+)2 crystals. Here, we have determined the three-dimensional (3D) structure and oxygen binding of alpha(Fe2+)2beta(Ni2+)2 crystals grown from polyethylene glycol solutions. Polarized absorption spectra were recorded at different oxygen pressures with light polarized parallel either to the b or c crystal axis by single crystal microspectrophotometry. The oxygen pressures at 50% saturation (p50s) are 95 +/- 3 and 87 +/- 4 Torr along the b and c crystal axes, respectively, and the corresponding Hill coefficients are 0.96 +/- 0.06 and 0.90 +/- 0.03. Analysis of the binding curves, taking into account the different projections of the alpha hemes along the optical directions, indicates that the oxygen affinity of alpha1 hemes is 1.3-fold lower than alpha2 hemes. Inspection of the 3D structure suggests that this inequivalence may arise from packing interactions of the Hb tetramer within the monoclinic crystal lattice. A similar inequivalence was found for the beta subunits of alpha(Ni2+)2beta(Fe2+)2 crystals. The average oxygen affinity of the alpha subunits (p50 = 91 Torr) is about 1.2-fold higher than the beta subunits (p50 = 110 Torr). In the absence of cooperativity, this heterogeneity yields an oxygen binding curve of Hb A with a Hill coefficient of 0.999. Since the binding curves of Hb A crystals exhibit a Hill coefficient very close to unity, these findings indicate that oxygen binding by T-state hemoglobin is noncooperative, in keeping with the Monod, Wyman, and Changeux model.

Dataset Information

Probing the coordination properties of glutathione with transition metal ions (Cr2+, Mn2+, Fe2+, Co2+, Ni2+, Cu2+, Zn2+, Cd2+, Hg2+) by density functional theory.

Publications

Probing the coordination properties of glutathione with transition metal ions (Cr2+, Mn2+, Fe2+, Co2+, Ni2+, Cu2+, Zn2+, Cd2+, Hg2+) by density functional theory.

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