Figure 4

Homology model of nitrilase (A) and active site amino acids (B) with docked benzonitrile. Loops formed by residues 55-64 and 236-252 are coloured magenta and loop formed by residues 196-207 is yellow. The catalytic domain is on the left side. Active site amino acids with docked benzonitrile (magenta) after 2 ns of molecular dynamics simulation (B). Hydrogen atoms are omitted. The catalytic triad is represented by Glu 48, Lys 130 and Cys 165. The only hydrogen bond (yellow dotted line) is created by hydrogen atom of Lys 130 and nitrogen of benzonitrile.