与十二聚体核苷酸d(CGCGAATTCGCG)2复合的Hoechst 33258双脒基衍生物的结构：氢键在小沟药物-DNA识别中的作用
Structure of a bis-amidinium derivative of hoechst 33258 complexed to dodecanucleotide d(CGCGAATTCGCG)2: the role of hydrogen bonding in minor groove drug-DNA recognition.
作者信息
Clark G R, Boykin D W, Czarny A, Neidle S
机构信息
The CRC Biomolecular Structure Unit, The Institute of Cancer Research, Sutton, Surrey SM2 5NG, UK.
出版信息
Nucleic Acids Res. 1997 Apr 15;25(8):1510-5. doi: 10.1093/nar/25.8.1510.
Abstract
The crystal structure is reported of a complex between the dodecanucleotide sequence d(CGCGAATTCGCG)2and an analogue of the DNA binding drug Hoechst 33258, in which the piperazine ring has been replaced by an amidinium group and the phenol ring by a phenylamidinium group. The structure has been refined to an R factor of 19.5% at 2.2 A resolution. The drug is held in the minor groove by five strong hydrogen bonds, together with bridging water molecules at both ends. There are few other contacts with the floor of the groove, indicating a lack of isohelicity with the groove and suggesting (i) that the observed high DNA affinity of this drug is primarily due to the array of hydrogen bonds and (ii) that these more than compensate for its poor isohelicity.
摘要
报道了十二聚核苷酸序列d(CGCGAATTCGCG)2与DNA结合药物Hoechst 33258的类似物之间的复合物的晶体结构，其中哌嗪环被脒基取代，酚环被苯脒基取代。该结构在2.2 Å分辨率下精修至R因子为19.5%。药物通过五个强氢键以及两端的桥连水分子固定在小沟中。与沟底几乎没有其他接触，表明与沟缺乏等螺旋性，并提示：(i) 该药物观察到的高DNA亲和力主要归因于氢键阵列；(ii) 这些氢键足以弥补其较差的等螺旋性。
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