102D

SEQUENCE-DEPENDENT DRUG BINDING TO THE MINOR GROOVE OF DNA: THE CRYSTAL STRUCTURE OF THE DNA DODECAMER D(CGCAAATTTGCG)2 COMPLEXED WITH PROPAMIDINE

102D の概要

• エントリーDOI: 10.2210/pdb102d/pdb
• 分子名称: DNA (5'-D(*CP*GP*CP*AP*AP*AP*TP*TP*TP*GP*CP*G)-3'), 1,3-BIS(AMIDINOPHENOXY)PROPANE (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: 7637.17

構造登録者

Nunn, C.M.,Neidle, S. (登録日: 1994-12-15, 公開日: 1995-02-07, 最終更新日: 2024-02-07)

主引用文献

Nunn, C.M.,Neidle, S.
Sequence-dependent drug binding to the minor groove of DNA: crystal structure of the DNA dodecamer d(CGCAAATTTGCG)2 complexed with propamidine.
J.Med.Chem., 38:2317-2325, 1995

PubMed Abstract: The DNA-binding ligand propamidine, an analogue of the drug pentamidine which is used in the treatment of acquired immune deficiency syndrome (AIDS)-associated Pneumocystis carinii, has been cocrystallized with the DNA sequence d(CGCAAATTTGCG)2, and the crystal structure of the complex has been determined using data from 8 to 2.2 A resolution. The R factor converged to 15.5% with the inclusion of 73 water molecules. The structure shows binding of the propamidine molecule within the AT tract of the DNA minor groove with a shift from the center of the duplex toward the 3' end of ca. 2 A. The long AT tract of six base pairs in length allows the propamidine many potential binding sites in the DNA groove, and its binding is seen to occur where there is least perturbation to the DNA from that seen in the native structure. The interactions with bases are distinct from those previously observed for the sequence d(CGCGAATTCGCG)2.

PubMed: 7608897
DOI: 10.1021/jm00013a008

実験手法

X-RAY DIFFRACTION (2.2 Å)