2B3E

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

Summary for 2B3E

• Entry DOI: 10.2210/pdb2b3e/pdb
• Related: 1VZK 2B0k 2B2B 2DBE
• Descriptor: 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)
• Functional Keywords: 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.
• Total number of polymer chains: 2
• Total formula weight: 7763.60

Authors

Campbell, N.H.,Evans, D.A.,Lee, M.P.,Parkinson, G.N.,Neidle, S. (deposition date: 2005-09-20, release date: 2005-11-22, Last modification date: 2023-08-23)

Primary citation

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

Experimental method

X-RAY DIFFRACTION (1.36 Å)