Comparison of the crystallographic (carbons light yellow) and docking-predicted
poses (carbons magenta) of the L99A/M102H† ligands showing
a cutaway of the surface of the cavity (otherwise colored as in Figure 1); His102 is shown. The figure was rendered with
PyMol.70 In all cases, the cavity is buried
from bulk solvent, and only small changes in the binding site were
observed among the different structures. Values for RMSD between the
docking poses and the crystallographic ligand geometries are given
in Table 3. Shown are the complexes with (A)
benzene, (B) toluene, (C) phenol, (D) 2-mercaptoethanol (PDB ID 4E97(37)), (E) 1,2-benzisoxazole (PDB ID 4EKS(37)), (F) nitrobenzene
(PDB ID 4EKP(37)), (G) 4-nitrophenol (PDB ID 4EKQ(37)), (H) 2-hydroxy benzonitrile (PDB ID 4EKR(37)), (I)) 2-allyl phenol, (J) 1-phenyl-2-propyn-1-ol, (K)
2-amino-5-chloro thiazole, (L) 4-bromoimidazole, (M) 4-trifluoromethyl
imidazole, (N) 2-(pyrazolo-1-yl) ethanol, (O) 3-trifluoromethyl-5-methyl
pyrazole, (P) 2-bromo-5-hydroxybenzaldehyde.