Fig. 4
Docking models. a Superimposed lowest energy models of Xph15 (blue) and Xph20 (teal) bound to the surface of PSD-95-12 obtained by using Haddock2.2 with respective scores of −90.2 ± 2.7 and −90.5 ± 3.9 (mean ± s.d.). The models were calculated using only PDZ domain 1 and the resulting complexes are superimposed with three different PSD-95 tandem conformers obtained by X-ray crystallography (PDB 3GSL and 3ZRT). b Lowest energy model of Xph18 (orange) bound to the surface of PSD-95-12. A first model of PDZ domain 1 with Xph18 using Haddock2.2 results in a score of −115.9 ± 3.8, which was followed by the alignment of PDZ domain 2 by additional HADDOCK and residual dipolar coupling restraints resulting in a final score of −147.4 ± 1.3
