用稠环双阳离子化合物靶向DNA小沟：计算机模拟筛选与高分辨率晶体结构的比较
Targeting the DNA minor groove with fused ring dicationic compounds: comparison of in silico screening and a high-resolution crystal structure.
作者信息
Campbell Nancy H, Evans David A, Lee Michael P H, Parkinson Gary N, Neidle Stephen
机构信息
Cancer Research UK Biomolecular Structure Group, The School of Pharmacy, University of London, London WC1N 1AX, UK.
出版信息
Bioorg Med Chem Lett. 2006 Jan 1;16(1):15-9. doi: 10.1016/j.bmcl.2005.10.036. Epub 2005 Nov 2.
PMID:16263285
Abstract
The crystal structure of the DNA minor groove biphenyl benzimidazole diamidine ligand DB819 has been determined, bound to the DNA sequence d(CGCGAATTCGCG)(2), at a resolution of 1.36 Angstrom. Conditions for reliable in silico docking that reproduce the observed position of the ligand in the minor groove have been determined.
摘要
已确定DNA小沟联苯苯并咪唑二脒配体DB819与DNA序列d(CGCGAATTCGCG)(2)结合时的晶体结构，分辨率为1.36埃。已确定可靠的计算机对接条件，该条件可重现配体在小沟中观察到的位置。
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