Department of Chemistry, University of Wyoming, 1000 E. University Avenue, Laramie, WY 82071, United States.
J Inorg Biochem. 2012 Jun;111:50-8. doi: 10.1016/j.jinorgbio.2012.02.020. Epub 2012 Mar 4.
The solution structure of Fe(II)-peplomycin was determined from NMR data collected for this molecule. As found previously for Fe(II)- and Co(II)-bound bleomycin; the coordination sphere of the metal is composed of the primary and secondary amines in β-aminoalanine, the pyrimidine and imidazole rings in the pyrimidinylpropionamide, and β-hydroxyhistidine moieties, respectively, the amine nitrogen in β-hydroxyhistidine, and either the carbamoyl group in mannose or a solvent molecule. The two most discussed coordination geometries for the aforementioned ligands in metallo-bleomycins have been tested against the NMR data generated for Fe(II)-peplomycin. The interpretation of the experimental evidence obtained through molecular dynamics indicates that both geometries are equally likely in solution for this compound in the absence of DNA, but arguments are offered to explain why one of these geometries is preferred in the presence of DNA.
通过为该分子收集的 NMR 数据确定了 Fe(II)-培洛霉素的溶液结构。正如先前在 Fe(II)-和 Co(II)-结合博来霉素中发现的那样；金属的配位球由 β-氨基丙氨酸中的伯胺和仲胺、嘧啶基丙酰胺中的嘧啶环和咪唑环以及β-羟Histidine 部分、β-羟Histidine 中的胺氮以及甘露糖中的氨基甲酰基或溶剂分子组成。已经针对为 Fe(II)-培洛霉素生成的 NMR 数据对上述配体的两种最受讨论的配位几何形状进行了测试。通过分子动力学获得的实验证据的解释表明，在没有 DNA 的情况下，对于该化合物，这两种几何形状在溶液中同样可能，但提供了一些论点来解释为什么在存在 DNA 的情况下其中一种几何形状更受欢迎。
