Figure 5.

Prediction of function from structure using ProFunc. Three reverse template matches for PDB entry 2aua, a protein of unknown function from Bacillus cereus. The matches are to the catalytic domains of three toxins: a) diphtheria toxin from Corynebacterium diphtheriae (PDB code 1f0l), b) exotoxin A from Pseudomonas aeruginosa (PDB code 1 × k9) and c) cholix toxin from Vibrio cholera (PDB entry 3ess). In each case, the template residues from the 2aua query structure are shown in thick, red sticks while the corresponding residues in the target structure are shown as thick, blue sticks. Neighbouring identical residues, in equivalent 3D positions, are shown in purple for 2aua and green for the target, while similar residues are shown in orange for 2aua and yellow for the target. The inhibitor molecules bound in the target structures are shown in ball-and-stick representation and are: a) adenylyl-3'-5'-phospho-uridine-3'-monophosphate, b) N-(6-oxo-5,6-dihydro-phenanthridin-2-yl)-N,N-dimethylacetamide and c) 1,8-naphthalimide. Catalytic residues are labelled using the residue numbering of the corresponding PDB entries.