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. 2014 Apr 24;10(4):e1003589. doi: 10.1371/journal.pcbi.1003589

Figure 4. Fragment prediction and validation for exotoxin A.

Figure 4

A) Fragment 2331 (benzamide) and the microenvironments from the query exotoxin A structure associated with the fragment prediction. B) PDB ligand P34 and an alternate structure of exotoxin A bound to P34. The benzamide substructure of P34 is in pink. C) Example nearest neighbor microenvironments. The benzamide substructure of the bound ligands is in pink. The percent sequence identity between each knowledge base structure and exotoxin A is in parentheses. 1UK0, 3C49, 3KCZ, 3GEY, and 3HKV are members of the poly [ADP-ribose] polymerase superfamily while 3KI0 is cholix toxin. Proteins are shown in cartoon representation with microenvironments as semi-transparent spheres. Microenvironment color scheme is arbitrary but consistent between panels. Side chains corresponding to microenvironments are shown in stick representation. Ligands are also drawn in stick representation.