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Nucleic Acids Research, 1982, Vol. 10, No. 15 4753-4763
© 1982

CHEMISTRY

X-Ray crystallographic analysis of 3-(2'-phenyl-2,4'-bithiazole-4-carboxamido)propyldimethylsulphonium iodide, an analogue of the DNA-binding portion of bleomycin A2

Reiko Kuroda, Stephen Neidle{dagger}, James M. Riordan* and Ted T. Sakai*

Cancer Research Campaign Biomolecular Structure Research Group, Department of Biophysics, King's College 26-29 Drury Lane, London WC2B 5RL, UK *Department of Biochemistry and the Comprehensive Cancer Center, University of Alabama Birmingham, AL 35924, USA

{dagger}To whom correspondence should be addressed

Received May 19, 1982. Revised June 24, 1982. Accepted June 24, 1982.

The crystal and molecular structure of the title compound, an analogue of the DNA binding region of bleomycin A2, has been determined by X-ray crystallography. All the three independent molecules in an asymmetric unit are approximately planar with fully extended side chains.

A computer graphics model-building study has shown that the phenyl group and the second thiazole ring can be intercalated between the base pairs of the double-stranded deoxydinucleoside phosphate d (CpG), and also that the sulphonium cation can interact with a backbone phosphate group. This model is in accord with NMR spectral data.


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