520
T. Borowski and M. Szaleniec
Fig. 7 a Structure of six-coordinate reduced Moco in ethylbenzene dehydrogenase; [88] b oxidized
extended model 1; c product-bound reduced model 1; d oxidized extended model 2 with constraints
imposed on pterins as in (a); e product-bound reduced extended model 2
on the initial geometry and direction of the process under study [80, 92, 93]. Application of a more extended model of the cofactor (Fig. 7), as proposed in our previous
papers, provides more flexibility, which might actually be too large compared with
the enzyme active site [81].
The other important issue is for which oxidation state the constraints are introduced to the model. Availability of both reduced and oxidized structures of a partic-
T. Borowski and M. Szaleniec
Fig. 7 a Structure of six-coordinate reduced Moco in ethylbenzene dehydrogenase; [88] b oxidized
extended model 1; c product-bound reduced model 1; d oxidized extended model 2 with constraints
imposed on pterins as in (a); e product-bound reduced extended model 2
on the initial geometry and direction of the process under study [80, 92, 93]. Application of a more extended model of the cofactor (Fig. 7), as proposed in our previous
papers, provides more flexibility, which might actually be too large compared with
the enzyme active site [81].
The other important issue is for which oxidation state the constraints are introduced to the model. Availability of both reduced and oxidized structures of a partic-