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Molecular Pharmacology, Vol 13, 579-584, Copyright © 1977 by the American Society for Pharmacology and Experimental Therapeutics

Conformation of the Deoxyribonucleic Acid-Binding Peptide Antibiotic Echinomycin Based on Energy Calculations

GIOVANNI UGHETTO 1 and MICHAEL J. WARING 1

1 Department of Pharmacology, University of Cambridge Medical School, Cambridge CB2 2QD, England

Potential energy calculations and geometrical requirements for ring closure limit the number of allowed conformations for the peptide ring of echinomycin to a very few. Refinement by a method of steepest descent beads to the selection of a minimum-energy conformation having substantial elements of twofold rotational symmetry, with the quinoxaline chromophores spaced approximately 10.2 A apart in a configuration which is compatible with simultaneous (bifunctional) intercalation into the DNA helix.

Note:
ACKNOWLEDGMENTS We thank Drs. L. P. G. Wakelin, G. C. K. Roberts, and J. Feeney for critical discussion.

Submitted on October 26, 1976
Accepted on November 30, 1976




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A. Wang, G Ughetto, G. Quigley, T Hakoshima, G. van der Marel, J. van Boom, and A Rich
The molecular structure of a DNA-triostin A complex
Science, September 14, 1984; 225(4667): 1115 - 1121.
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