Given the packing interactions, numerous interactions with water molecules and selenate ions present in the free crystal, it is remarkable that the crystal conformation is so very similar to one of the two main conformations naturally present in aqueous solution.
Subtomogram classification and averaging revealed three main conformations characterized by different angles between the phage tail and the cell surface.
We then found that pazopanib adopts at least two main conformations in the binding site.
First, we hypothesize that BicD can move between two main conformations, a 'closed' conformation (Fig. 7a, left) and an 'open' conformation (Fig 7a, right).
Occupancy of individual conformations is listed in Table 2. PDB files with main conformations are provided in Supplementary Material.
The corresponding phenol in compound 19 is mainly disordered, but weak density suggests two main conformations (Fig. 7B).
For performance reasons, the calculation of the RMSD is not symmetry-corrected during the main conformation generation loop.
All the non-native conformations presenting a too high number of missing values were removed.
The main conformation, labeled 1, has the hydroxyl pointed toward the deacylation water pocket.
Contour lines indicate the percentage of conformation present in the best fit.
