title: Targeting the DNA minor groove with fused ring dicationic compounds: comparison of in silico screening and a high-resolution crystal structure.
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.
authors.affiliation: Cancer Research UK Biomolecular Structure Group, The School of Pharmacy, University of London, London WC1N 1AX, UK.
authors.forename: Nancy H
authors.initials: NH
authors.lastname: Campbell
authors.forename: David A
authors.initials: DA
authors.lastname: Evans
authors.forename: Michael P H
authors.initials: MP
authors.lastname: Lee
authors.forename: Gary N
authors.initials: GN
authors.lastname: Parkinson
authors.forename: Stephen
authors.initials: S
authors.lastname: Neidle
mesh_terms: D018360:Crystallography, X-Ray / Q000379:methods*; D004247:DNA / Q000737:chemistry*; D030562:Databases, Protein; D007093:Imidazoles / Q000737:chemistry*; D008024:Ligands; D008956:Models, Chemical; D008958:Models, Molecular; D009690:Nucleic Acid Conformation; D011485:Protein Binding; D012984:Software
chemical_list: C508737:DB819; D007093:Imidazoles; D008024:Ligands; D004247:DNA