Figure 3: Crystal structure DtHNL1.

(a) Overall structure of the DtHNL1 dimer. Individual protomers are shown in a grey or blue ribbon representation. Bound ligands are shown in a stick representation (mandelonitrile in yellow and benzaldehyde in cyan). (b) Close-up view of the active site. Residues potentially important for the enzymatic activity are shown in a sticks representation and water molecules are depicted as red spheres. The bridging water is labeled W1. Dashed lines indicate plausible hydrogen bonding interactions. Bound benzaldehyde (cyan, right) and (R)-mandelonitrile (yellow, left) as observed in a crystal soaked with (R)-mandelonitrile are drawn in a sticks representation. (c) Access to the active site. Water channel extending from the active site to the surface of the protein as calculated using the program CAVER⁴⁹.