Fig. 5.
Molecular docking of QM-derived cation E, product promiscuity in cation E. (A) Superposition of TXS harboring manually built cation E (blue) with the docked QM gas phase-derived cation E (red). (B) TXS harboring cation E. Differing distances of H05 equatorial (deprotonation results in formation of T) and closest H20 (deprotonation results in formation of T1) with respect to O07 of R580-PPi are shown as magenta lines. Distance of equatorial H5 of the newly formed cyclohexane ring (twist-boat conformation) to O07 of R580-PPi is 2.75 Å; distance of closest H20 to O07 is 3.35 Å. The distance between the positively charged C atom with respect to R580-PPi reaches its global minimum of the cascade at formation of cation E (3.71 Å).