PMID: 3759343Jul 1, 1986Paper

Water structure in [Phe4 Val6] antamanide X 12H2O crystallized from dioxane

International Journal of Peptide and Protein Research
I L Karle

Abstract

Crystals of [Phe4 Val6] antamanide (cyclic [ValProProPhePhe]2) grown from dioxane/H2O, with space group P21212 and cell parameters a = 15.099(4), b = 22.008(5) and c = 11.024(3) A, are almost identical to crystals grown from H2O/acetone, the structure of which was determined a number of years ago. Per peptide molecule there are the equivalent of 12 water molecules occupying 16 sites in both crystals; however, in the new investigation a number of water molecules present at one-half occupancy have been found in different positions than in the earlier analysis. The interpretation of the hydrogen bonding between peptide/water and between water/water is much more satisfactory. Pentagonal water assemblies are present in the solvent channel. There is a distinct indication of the occurrence of a bifurcated bond between two water molecules, as well as the presence of three-center hydrogen bonds joining three water molecules. This may be the first experimental example of a bifurcated bond between two water molecules.

References

Jul 1, 1977·Proceedings of the National Academy of Sciences of the United States of America·I L Karle, E Duesler
Jul 20, 1977·Journal of the American Chemical Society·I L Karle
May 2, 1974·European Journal of Biochemistry·W BurgermeisterR Winkler
Aug 1, 1984·Journal of Biomolecular Structure & Dynamics·B HingertyW Saenger
Apr 1, 1979·Proceedings of the National Academy of Sciences of the United States of America·I L KarleH C Ottenheym

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Citations

Oct 3, 2002·The Journal of Pharmacy and Pharmacology·T H Plumridge, R D Waigh
Aug 13, 2004·Philosophical Transactions of the Royal Society of London. Series B, Biological Sciences·Suzana K Straus
Sep 15, 1995·Structure·J BellaH M Berman

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