Abstract
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.
ACKNOWLEDGMENTS We thank Drs. L. P. G. Wakelin, G. C. K. Roberts, and J. Feeney for critical discussion.
- Copyright © 1977 by Academic Press, Inc.
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