Figure 3.
(A) An enzyme–ligand complex was considered to be in a NAC when the following criteria were simultaneously met: d1 < 2.65 Å, −75 < χ1 < −105°, −15 < χ2 < +15°, 90 < θ1 < 130°, and 90 < θ2 < 130°. Distances are colored in blue, angles in green, and dihedrals in red. θ1 and θ2 are the angles between the abstracting hydrogen Hα, the NZ atom of Lys285, and either of the two HZ atoms. RL = large substituent and RS = small substituent. (B) Structure of a NAC obtained from a simulation frame of the external aldimine of compound 01S.