Fig. 4.
(A) Three-dimensional model of the best solution achieved for complex 3tgi after docking unbound subunits (in green) and after the refinement step (in red), compared with the crystallographic structure (in white). Only the Cα atoms of the receptor molecules have been optimally superimposed. The conformation of the interface side-chains of the best solution after rigid-body docking (in green) was very different from the crystallographic structure (in white), which contributed to its poor scoring. After refinement, the interface side-chains (in red) had the same conformation as in the crystallographic structure (in white). (B) Distribution of solutions for complex 3tgi obtained after redocking complexed molecules, after docking unbound subunits, and after interface side-chain refinement. Red line represents the best solution.