Targeting the DNA minor groove with fused ring dicationic compounds: Comparison of in silico screening and a high-resolution crystal structure

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 Å. Conditions for reliable in silico docking that reproduce the observed position of the ligand in the minor groove have been determined.