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 Angstrom. Conditions for reliable in silico docking that reproduce the observed position of the ligand in the minor groove have been determined.
Campbell
Nancy H
NH
Cancer Research UK Biomolecular Structure Group, The School of Pharmacy, University of London, London WC1N 1AX, UK.
Evans
David A
DA
Lee
Michael P H
MP
Parkinson
Gary N
GN
Neidle
Stephen
S
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
C508737:DB819; D007093:Imidazoles; D008024:Ligands; D004247:DNA