Fig. 2. B3LYP-D3BJ/6-311+g(2d,2p)//B3LYP/6-31g(d,p) optimized geometries of the CM enzyme-structure complex (RC) in the active site model with (A) the phenyl substituent of (S)-p-NSO epoxide pointing towards the catalytic His267 residue (region 1, RC-S-r1) and (B) the phenyl substituent of (R)-p-NSO pointing towards Trp98 (region 3, RC-R-r3) (residue labelling as in BmEH). Active site pocket residues are shown as transparent sticks and spheres. Non-polar hydrogen atoms are omitted for clarity. The Asp97 nucleophile, the His267 base and the acid Tyr203 are highlighted in orange, violet, and blue, respectively. Atoms in black spheres and asterisks are kept fixed.
