Fig. 3.

Stereo view of HTS hit compounds (purple) binding to the active site of plant-type chitinases. (A) Compound 1 bound to AfChiA1. (B) Compound 5 bound to ScCTS1. Surface representation of the protein active site is shown as a grey cartoon. Side chains of key amino acid residues interacting with the ligand (purple) are depicted as grey sticks and labelled. Potential hydrogen bonds are indicated by black dotted lines, a water molecule participating in indirect hydrogen bonding between compound 1 and AfChiA1 is represented as a red sphere. The unbiased (calculated before the addition of the ligand to the model) |F_o| − |F_c|, φ_calc electron density map covering each ligand (purple) is contoured at 3.0 σ.