2B3E

Crystal structure of DB819-D(CGCGAATTCGCG)2 complex.

2B3E の概要

• エントリーDOI: 10.2210/pdb2b3e/pdb
• 関連するPDBエントリー: 1VZK 2B0k 2B2B 2DBE
• 分子名称: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', MAGNESIUM ION, 6-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-2-{5-[4-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)PHENYL]THIEN-2-YL}-1H-BENZIMIDAZOLE, ... (4 entities in total)
• 機能のキーワード: nucleic acids, dna, double helix, minor groove, dna minor, groove binder, dna minor groove-ligand complex, db819, a2t2, dickerson and drew dodecamer, crystal structure of b-dna, dna-drug complex, magnesium-water complex, hydrated magnesium, dna hydration.
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 7763.60

構造登録者

Campbell, N.H.,Evans, D.A.,Lee, M.P.,Parkinson, G.N.,Neidle, S. (登録日: 2005-09-20, 公開日: 2005-11-22, 最終更新日: 2023-08-23)

主引用文献

Campbell, N.H.,Evans, D.A.,Lee, M.P.,Parkinson, G.N.,Neidle, S.
Targeting the DNA minor groove with fused ring dicationic compounds: Comparison of in silico screening and a high-resolution crystal structure.
Bioorg.Med.Chem.Lett., 16:15-19, 2006

PubMed 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.

PubMed: 16263285
DOI: 10.1016/j.bmcl.2005.10.036

実験手法

X-RAY DIFFRACTION (1.36 Å)