Structural Analysis of Cu Binding Site in [Cu(I)·d(CpG)·d(CpG)-2H] -1 Complex

The Cu cation binding sites of [Cu(I)·d(CpG)·d(CpG) – 2H]−1 complex have been investigated to explain the [Cu·DNA] biological activity caused by the Cu association to DNA. The structure of [Cu(I)·d(CpG)·d(CpG) – 2H]−1 complex was investigated by electrospray ionization mass spectrometry (ESI-MS). Th...

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Published in:Bulletin of the Korean Chemical Society 2013, 34(4), , pp.1232-1236
Main Authors: Im, Yu-Jin, Jung, Sang-Mi, Kang, Ye-Song, Kim, Ho-Tae
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description The Cu cation binding sites of [Cu(I)·d(CpG)·d(CpG) – 2H]−1 complex have been investigated to explain the [Cu·DNA] biological activity caused by the Cu association to DNA. The structure of [Cu(I)·d(CpG)·d(CpG) – 2H]−1 complex was investigated by electrospray ionization mass spectrometry (ESI-MS). The fragmentation patterns of [Cu(I)·d(CpG)·d(CpG) – 2H]−1 complex were analyzed by MS/MS spectra. In the MS/MS spectra of [Cu(I)·d(CpG)·d(CpG) – 2H]−1 complex, three fragment ions were observed with the loss of d(CpG), {d(CpG) + Cyt}, and {d(CpG) + Cyt + dR}. The Cu cation binds to d(CpG) mainly by substituting the H+ of phosphate group. Simultaneously, the Cu cation prefers to bind to a guanine base rather than a cytosine base. Five possible geometries were considered in the attempt to optimize the [Cu(I)·d(CpG)·d(CpG) – 2H]−1 complex structure. The ab initio calculations were performed at B3LYP/6-31G(d) level. KCI Citation Count: 0
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title Structural Analysis of Cu Binding Site in [Cu(I)·d(CpG)·d(CpG)-2H] -1 Complex
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