Figure 5
Prediction of the hydration structure in the minor groove of B-like DNA duplexes. (a) The predicted hydration reproduces the first-shell portion of the spine of hydration in the AT-rich region of PDB entry 7cby (Dai et al., 2020) between the T12T13 step of chain A base-paired to the A4A5 step of chain B. (b) Double string of hydration reproduced in PDB entry 7cby (Dai et al., 2020). Crystal water positions are shown as red spheres and predicted hydration sites for the bases and sugar-phosphate backbone are shown as cyan and yellow spheres, respectively; the corresponding hydration probability densities are shown as cyan and yellow mesh. Figures are clipped for clarity. The predicted hydration densities for PDB entry 7cby and nine others can be viewed interactively using the WatNA web application. |