Kuroda R, Neidle S, Riordan J M, Sakai T T
Nucleic Acids Res. 1982 Aug 11;10(15):4753-63. doi: 10.1093/nar/10.15.4753.
The crystal and molecular structure of the title compound, an analogue of the DNA binding region of bleomycin A2, has been determined by X-ray crystallography. All the three independent molecules in an asymmetric unit are approximately planar with fully extended side chains. A computer graphics model-building study has shown that the phenyl group and the second thiazole ring can be intercalated between the base pairs of the double-stranded deoxydinucleoside phosphate d(CpG), and also that the sulphonium cation can interact with a backbone phosphate group. This model is in accord with NMR spectral data.
通过X射线晶体学确定了标题化合物(博来霉素A2的DNA结合区域类似物)的晶体和分子结构。不对称单元中的所有三个独立分子均近似平面结构,侧链完全伸展。计算机图形模型构建研究表明,苯基和第二个噻唑环可插入双链脱氧二核苷磷酸d(CpG)的碱基对之间,并且锍阳离子可与主链磷酸基团相互作用。该模型与核磁共振光谱数据一致。