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Figure 9.
Figure 9. Docking of reactants (13, 15, 17) and TS
structures (14, 16, 18) into the hapten-binding site of the 4C6
Fab structure. (a) Pathway yielding of (1S),(2S)-product,
E[docked] (13)= -14.1 kcal/mol, E[docked] (14)= -10.6 kcal/mol.
(b) Pathway yielding of the (1R),(2R)-enantiomeric product with
E[docked] (15)= -14.7 kcal/mol and E[docked] (16)= -10.9
kcal/mol. (c) Pathway yielding cyclohexene, E[docked] (17)=
-14.6 kcal/mol and E[docked] (18)= -9.2 kcal/mol. The first two
TS, 14 and 16, correspond to both enantiomers of the chair-like
TS, whereas the last one (18) is the boat-like TS.
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