Regularities in formation of the spine of hydration in the DNA minor groove and its influence on the DNA structure

Abstract

Computer calculations as well as an analysis of space-filling models and literature data allowed the following conclusions to be made: (1) an ordered spine of water in the DNA minor groove, similar to that revealed in the CGCGAATTCGCG crystal [1,2], seems to exist in DNA crystals, fibers and solutions; it is shown that this spine may be formed on A/T runs containing no TA step while on the TA step the spine is disrupted; (2) the existence of this spine changes the double helix structure stabilizing a definite DNA conformation; (3) the spine of hydration makes the DNA more stable to conformational transitions. These conclusions permit us to interpret a large body of experimental data on DNA crystals, fibers and solutions. The role of water bridges constituting the first hydration shell of the ordered spine of water is discussed in connection with the B-to-A transition.