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

• 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
• Format: Article
• Language: English
• Subjects: 화학
• ISSN: 0253-2964; 1229-5949
• DOI: 10.5012/bkcs.2013.34.4.1232

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