硝酸多柔比星的晶体结构与构象分析
Crystal structure and conformational analysis of doxorubicin nitrate.
作者信息
Mathivathanan Logesh, Yang Guang, Leng Fenfei, Raptis Raphael G
机构信息
Department of Chemistry and Biochemistry and Biomolecular Sciences Institute, Florida International University, 11200 SW 8th St, Miami, FL 33199, USA.
College of Chemistry and Molecular Engineering, Zhengzhou University, Zhengzhou, Henan, 450001, People's Republic of China.
出版信息
Acta Crystallogr E Crystallogr Commun. 2018 Feb 28;74(Pt 3):400-405. doi: 10.1107/S2056989018002955. eCollection 2018 Mar 1.
Crystal structure determination of doxorubicin nitrate, (DoxH)NO, systematic name (7,9)-7-{[(2,4,5,6)-4-azaniumyl-5-hy-droxy-6-methyl-oxan-2-yl]-oxy}-6,9,11-trihy-droxy-9-(2-hy-droxy-acet-yl)-4-meth-oxy-8,10-di-hydro-7-tetra-cen-5,12-dione nitrate, shows two formula units present in the asymmetric unit. In the crystal lattice, hydrogen-bonded pairs of (DoxH) cations and segregation of the aglycone and sugar moieties are observed. Inspection of mol-ecular overlays reveals that the conformation of (DoxH)NO resembles that of DNA-inter-calated, but not of protein-docked (DoxH). The structure was refined as a two-component twin.
硝酸多柔比星（DoxH）NO的晶体结构测定，系统名称为(7,9)-7-{[(2,4,5,6)-4-氮鎓基-5-羟基-6-甲基-氧杂环己烷-2-基] -氧}-6,9,11-三羟基-9-(2-羟基乙酰基)-4-甲氧基-8,10-二氢-7-四并苯-5,12-二酮硝酸盐，显示不对称单元中有两个化学式单元。在晶格中，观察到（DoxH）阳离子的氢键对以及苷元与糖部分的分离。对分子重叠的检查表明，（DoxH）NO的构象类似于DNA插入的构象，但不同于蛋白质对接的（DoxH）的构象。该结构被精修为双组分孪晶。
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