title: Crystal structure of d(CGCGAATTCGCG) complexed with propamidine, a short-chain homologue of the drug pentamidine.
abstract: The crystal structure of the complex between propamidine and the self-complementary DNA dodecamer d(CGCGAATTCGCG) duplex has been determined to a resolution of 2.1 A and a R-factor of 17.4%. The propamidine binds to the DNA within the minor groove, with specific hydrogen-bonding interactions from the amidinium groups to the bases and sugar groups of the DNA, via a 4-base-pair binding site. A network of water molecules lies over the mouth of the minor groove. The structure provides a rationale for the superior DNA-binding properties of propamidine as compared to pentamidine [cf. Edwards, K. J., Jenkins, T. C. & Neidle, S. (1992) Biochemistry 31, 7104-7109]. This is seen to result from (i) decreased minor groove width at the binding site and (ii) reduced mobility of the bound propamidine molecule.
authors.affiliation: Cancer Research Campaign Biomolecular Structure Unit, Institute of Cancer Research, Sutton, Surrey, U.K.
authors.forename: C M
authors.initials: CM
authors.lastname: Nunn
authors.forename: T C
authors.initials: TC
authors.lastname: Jenkins
authors.forename: S
authors.initials: S
authors.lastname: Neidle
mesh_terms: D001483:Base Sequence; D001550:Benzamidines / Q000737:chemistry*; D018360:Crystallography, X-Ray; D004247:DNA / Q000737:chemistry*; D008969:Molecular Sequence Data; D009690:Nucleic Acid Conformation; D009838:Oligodeoxyribonucleotides; D010419:Pentamidine / Q000031:analogs & derivatives*
chemical_list: D001550:Benzamidines; D009838:Oligodeoxyribonucleotides; D010419:Pentamidine; D004247:DNA; C005555:propamidine