Visualization of drug-nucleic acid interactions at atomic resolution. IX. Structures of two N,N-dimethylproflavine: 5-iodocytidylyl (3'-5') guanosine crystalline complexes
This paper describes two complexes containing N,N-dimethylproflavine and the dinucleoside monophosphate, 5-iodocytidylyl(3'-5')guanosine (iodoCpG). The first complex is triclinic, space group P1, with unit cell dimensions a = 11.78 A, b = 14.55 A, c = 15.50 A, ..cap alpha.. = 89.2/sup 0/, ..beta.. 86.2/sup 0/, ..gamma.. = 96.4/sup 0/. The second complex is monoclinic, space group P2/sub 1/, with a = 14.20 A, b = 19.00 A, c = 20.73 A, ..beta.. = 103.6/sup 0/. Both structures have been solved to atomic resolution and refined by Fourier and least squares methods. The first structure has been refined anisotropically to a residual of 0.09 on 5025 observed reflections using block diagonal least squares, while the second structure has been refined isotropically to a residual of 0.13 on 2888 reflections with full matrix least squares. The asymmetric unit in both structures contains two dimethylproflavine molecules and two iodoCpG molecules; the first structure has 16 water molecules (a total of 134 non-hydrogen atoms), while the second structure has 18 water molecules (a total of 136 non-hydrogen atoms). Both structures demonstrate intercalation of dimethylproflavine between base-paired iodoCpG dimers. In addition, dimethylproflavine molecules stack on either side of the intercalated duplex, being related by a unit cell translation along b and a axes, respectively. 16 references, 13 figures, 5 tables.
- Research Organization:
- Univ. of Rochester, NY (USA)
- OSTI ID:
- 6659797
- Journal Information:
- J. Biomol. Struct. Dyn.; (United States), Vol. 1:5
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
GUANOSINE
MOLECULAR STRUCTURE
NUCLEIC ACIDS
BIOCHEMICAL REACTION KINETICS
PROFLAVINE
COMPARATIVE EVALUATIONS
EXPERIMENTAL DATA
FOURIER ANALYSIS
LEAST SQUARE FIT
MOLECULES
ACRIDINES
AMINES
AROMATICS
AZAARENES
AZINES
DATA
FLAVINES
HETEROCYCLIC COMPOUNDS
INFORMATION
KINETICS
MAXIMUM-LIKELIHOOD FIT
MUTAGENS
NUCLEOSIDES
NUCLEOTIDES
NUMERICAL DATA
NUMERICAL SOLUTION
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
PURINES
PYRIDINES
REACTION KINETICS
RIBOSIDES
550200* - Biochemistry