Figure 3
From: Methyl probes in proteins for determining ligand binding mode in weak protein–ligand complexes
X-ray structure of EcDsbA–phenylthiazole 1 complex at 2.0 Å resolution. (a) Ligand is shown in blue sticks and the protein is in grey cartoon. Several side chain residues of EcDsbA at the binding site are shown in sticks. Only the binding site region is shown for clarity. (b) Crystal contacts between the heavy atoms of Chain B (depicted in salmon sticks) and the ligand are shown as dotted black lines. (c) Simulated annealing omit σA-weighted mFo-DFc electron density map of phenylthiazole 1 contoured at 2.5σ and displayed in yellow mesh. (d) σA-weighted 2mFo-DFc electron density map of phenylthiazole 1 contoured at 1σ and displayed in blue mesh.
