通过二维核磁共振对2:1的双氢链霉素A.d（CGCAAATTGGC）复合物进行结构表征。
Structural characterization of a 2:1 distamycin A.d(CGCAAATTGGC) complex by two-dimensional NMR.
作者信息
Pelton J G, Wemmer D E
机构信息
Department of Chemistry, University of California, Berkeley.
出版信息
Proc Natl Acad Sci U S A. 1989 Aug;86(15):5723-7. doi: 10.1073/pnas.86.15.5723.
Abstract
Two-dimensional NMR has been used to study the 2:1 distamycin A.d(CGCAAATTGGC).d(GCCAATTTGCG) complex. The nuclear Overhauser effect spectroscopy (NOESY) experiment was used to assign the aromatic and C1'H DNA protons and to identify drug-DNA contacts. These data indicate that two drug molecules bind simultaneously in the minor groove of the central 5'-AAATT-3' segment and are in close contact with both the DNA and one another. One drug binds with the formyl end close to the second adenine base of the A-rich strand, while the other drug binds with the formyl end close to the second adenine of the complementary strand. With this binding orientation, the positively charged propylamidinium groups are directed toward opposite ends of the helix. Molecular modeling shows that the minor groove must expand relative to the 1:1 complex to accommodate both drugs. Energy calculations suggest that electrostatic interactions, hydrogen bonds, and van der Waals forces contribute to the stability of the complex.
摘要
二维核磁共振已被用于研究2:1的放线菌素A.d（CGCAAATTGGC）.d（GCCAATTTGCG）复合物。核Overhauser效应光谱（NOESY）实验用于确定芳香族和C1'H DNA质子，并识别药物与DNA的接触点。这些数据表明，两个药物分子同时结合在中央5'-AAATT-3'片段的小沟中，并且与DNA以及彼此紧密接触。一种药物以靠近富含A链的第二个腺嘌呤碱基的甲酰基末端结合，而另一种药物以靠近互补链第二个腺嘌呤的甲酰基末端结合。以这种结合方向，带正电荷的丙脒基团指向螺旋的相对两端。分子建模表明，相对于1:1复合物，小沟必须扩大以容纳两种药物。能量计算表明，静电相互作用、氢键和范德华力有助于复合物的稳定性。
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