Figure 8.
Volumes and Tanimoto index for lumazine synthase (PDB ID: 1nqu). Blue, green, and red lines correspond to cavity, pocket, and cave pocket, respectively. (A) Volume (Å3) versus Rsmall (Å) and Rlarge (Å). The purple line corresponds to the volume of the reference contact sphere. (B) Tanimoto index for the reference contact sphere versus Rsmall (Å) and Rlarge (Å). The highest Tanimoto value is 0.825, which is provided by a cavity with Rlarge=10 Å (Fig. 7B). (C) Tanimoto index for the 60 inhibitor compounds (RDL) versus Rsmall (Å) and Rlarge (Å). The highest Tanimoto value is 0.105, which is provided by pockets with Rlarge=3 Å and Rsmall=2 Å.