1DNH

THE MOLECULAR STRUCTURE OF THE COMPLEX OF HOECHST 33258 AND THE DNA DODECAMER D(CGCGAATTCGCG)

1DNH の概要

• エントリーDOI: 10.2210/pdb1dnh/pdb
• 分子名称: DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), 2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE (3 entities in total)
• 機能のキーワード: b-dna, double helix, complexed with drug, dna
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 7751.28

構造登録者

Teng, M.-K.,Usman, N.,Frederick, C.A.,Wang, A.H.-J. (登録日: 1988-02-16, 公開日: 1989-01-09, 最終更新日: 2024-02-07)

主引用文献

Teng, M.K.,Usman, N.,Frederick, C.A.,Wang, A.H.
The molecular structure of the complex of Hoechst 33258 and the DNA dodecamer d(CGCGAATTCGCG).
Nucleic Acids Res., 16:2671-2690, 1988

PubMed Abstract: The crystal structure of the complex between the dodecamer d(CGCGAATTCGCG) and a synthetic dye molecule Hoechst 33258 was solved by X-ray diffraction analysis and refined to an R-factor of 15.7% at 2.25 A resolution. The crescent-shaped Hoechst compound is found to bind to the central four AATT base pairs in the narrow minor groove of the B-DNA double helix. The piperazine ring of the drug has its flat face almost parallel to the aromatic bisbenzimidazole ring and lies sideways in the minor groove. No evidence of disordered structure of the drug is seen in the complex. The binding of Hoechst to DNA is stabilized by a combination of hydrogen bonding, van der Waals interaction and electrostatic interactions. The binding preference for AT base pairs by the drug is the result of the close contact between the Hoechst molecule and the C2 hydrogen atoms of adenine. The nature of these contacts precludes the binding of the drug to G-C base pairs due to the presence of N2 amino groups of guanines. The present crystal structural information agrees well with the data obtained from chemical footprinting experiments.

PubMed: 2452403
DOI: 10.1093/nar/16.6.2671

実験手法

X-RAY DIFFRACTION (2.25 Å)