Figure 4
From: Methyl probes in proteins for determining ligand binding mode in weak protein–ligand complexes
EcDsbA–phenylthiazole 1 complex structures derived by NMR2, X-ray crystallography and classical NMR structure calculation. (a) Overlay of best and second-best NMR2 models depicted in yellow and magenta, respectively. (b) Comparison of best NMR2 model against classical CYANA and crystal structures, depicted in yellow, orange, and blue respectively. (c) Comparison of the second-best pose of NMR2 against the best HADDOCK model, depicted in cyan. All models were globally aligned to the crystal structure in PyMOL. Only the binding site of all models is shown for clarity.
