Reinscheid Uwe M, Farjon Jonathan, Radzom Markus, Haberz Peter, Zeeck Axel, Blackledge Martin, Griesinger Christian
Max Planck-Institute for Biophysical Chemistry, Am Fassberg 11, 37077 Göttingen, Germany.
Chembiochem. 2006 Feb;7(2):287-96. doi: 10.1002/cbic.200500277.
The macrocyclic compound hormaomycin has been investigated by NMR spectroscopy and by restrained molecular-dynamics simulations. Measurement of residual dipolar couplings induced by dissolving the depsipeptide in a polyacrylamide gel compatible with DMSO and their incorporation into the structure calculation of the title compound improved the precision of the family of structures. In DMSO the macrocyclic ring shows two beta-turns, whose positions in the sequence differ from those found in the CDCl3 solution structure and in the crystal structure obtained from hexylene glycol/H2O (50:50). The bulky side chain consisting of a 3-(2-nitrocyclopropyl)alanine and a chlorinated N-hydroxypyrrole moiety is flexible in DMSO.
已通过核磁共振光谱法和受限分子动力学模拟对大环化合物霍马霉素进行了研究。将缩肽溶解在与二甲基亚砜兼容的聚丙烯酰胺凝胶中诱导产生的剩余偶极耦合的测量以及将其纳入标题化合物的结构计算提高了结构家族的精度。在二甲基亚砜中，大环环显示出两个β-转角，其在序列中的位置与在CDCl₃溶液结构以及从己二醇/H₂O（50:50）获得的晶体结构中发现的位置不同。由3-(2-硝基环丙基)丙氨酸和氯化N-羟基吡咯部分组成的庞大侧链在二甲基亚砜中是灵活的。
