Figure 7.

GLR progression for case 1 (FXa). (a) Superposition of the reference heavy chain (chain A; cyan) on the target heavy chain (chain A; yellow). This superposition places the reference ligand LGM (cyan) in the difference electron density for the target ligand LGK. While the fit to the electron density is reasonable, disagreement is apparent where the chemical structures of LGM and LGK differ. The red asterisk marks the location of the substituent change at C3 (IUPAC numbering) of the pyrazolopyridinonyl core from methyl to trifluromethyl. The yellow asterisk marks the location of the o-substituent change of the distal phenyl from N-methylpyrrolodyl to methylsulfonyl. (b) Placement of target ligand (green) in its electron density after graph theory was used to associate analogous atoms and adjust its conformation accordingly. The reference ligand (cyan) was carried forward from (a) for comparison. (c) Comparison of the GLR-placed target ligand (green) with the results from the final refinement (cyan).