Fig. 3

Binding mode conservation of PDB fragments. The binding mode of the fragments has been characterized with PLIP interactions and represented as binary fingerprints. A For each fragment a mean Tanimoto Interaction Similarity (mTIS) was calculated and plotted as frequency under two scenarios: fragments in different compounds binding different targets (green) and fragments in different compounds binding to the same target (blue). B The fragment I is part of 18 different compounds binding to the same target (O26232) and it has a relatively conserved binding mode with a mTIS of 0.66. The interactions displayed (dashed colored lines) are highly conserved among the different structures, with variations only in the target residues (letters). The fragment II is part of 5 different compounds binding to the same target (O14965) and it has a highly conserved binding mode (mTIS of 0.89) with two hydrogen bonds to the target residues Glutamate (E) and Leucine (L)