Fig. 2.

Crystal structure and prediction of the Spo0B/0F complex. (A) The crystal structure of the complex [PDB ID code 1f51 (11)] of Spo0B (blue, mobile C-terminal region transparent) and Spo0F (white). His-30 and Asp-54, the phosphoryl transferring groups, are highlighted in red. (B) DCA predicts contacts between six amino acid pairs (yellow). Our docking simulations based on the unbound proteins [1ixm (13), 1pey (12)] and these additional contacts predict the bound complex with a backbone-RMSD of roughly 3 Å (floppy C/N termini and the mobile ATPase of Spo0B are disregarded) reaching crystallographic accuracy. Additional inclusion of the Spo0B-His Spo0F-Asp contact (red) improves the accuracy to 2.5 Å.