| Autor: |
Haworth, IanS., Elcock, AdrianH., Rodger, Alison, Richards, W.Graham |
| Zdroj: |
Journal of Biomolecular Structure and Dynamics; December 1991, Vol. 9 Issue: 3 p553-569, 17p |
| Abstrakt: |
AbstractMolecular mechanics calculations and molecular dynamics simulations have been used to study the binding of the partially inserted major groove complex of A-[Ru(1,10-phenanthroline)3]2+with DNA. Energy refinements of this complex showed a clear preference for binding at purine-3′,5′-pyrimidine sites over pyrimidine-3′,5′-purine sites. The basis for this difference is shown to be a slight change in the binding orientation induced by interchanging the purine and pyrimidine bases. This in turn provides for a better secondary interaction with the helix backbone at a point beyond the immediate binding site. It is this secondary interaction that provides the additional energetic stabilisation for complexes formed at purine-3′,5′-pyrimidine sites. Molecular dynamics simulations including explicit representation of solvent support these conclusions and provide an insight into the positional stability of the ligand at a particular site. Repuckering of specific deoxyribose rings to the C3′-endo conformation seems to be an important feature of the DNA/ligand complex. |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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