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. Author manuscript; available in PMC: 2015 Jul 15.
Published in final edited form as: J Comput Chem. 2014 May 2;35(19):1411–1417. doi: 10.1002/jcc.23629

Table 2.

Distances in the active site that change along the reaction coordinate and/or among the mutants.

Wt G121V M42W G121V-M42W

Reactant TS Reactant TS Reactant TS Reactant TS
DAD 3.65 ± 0.16 2.64 ± 0.06 3.66 ± 0.15 2.63 ± 0.06 3.63 ± 0.17 2.64 ± 0.06 3.62 ± 0.16 2.64 ± 0.06
A7 N-NADP O7 3.23 ± 0.24 2.99 ± 0.14 3.75 ± 0.50 3.08 ± 0.23 3.30 ± 0.27 2.95 ± 0.12 3.57 ± 0.43 3.14 ± 0.20
A7 O-NADP N7 3.02 ± 0.19 3.00 ± 0.19 3.40 ± 0.41 3.12 ± 0.28 3.06 ± 0.23 2.94 ± 0.16 3.24 ± 0.38 3.02 ± 0.22
I14 O-NADP N7 3.30 ± 0.29 3.66 ± 0.33 3.14 ± 0.26 3.43 ± 0.32 3.04 ± 0.21 3.08 ± 0.22 3.08 ± 0.22 3.14 ± 0.25
M20 S-DHF N5H 3.54 ± 0.46 2.81 ± 0.28 3.57 ± 0.47 3.05 ± 0.41 3.68 ± 0.40 3.12 ± 0.36 3.85 ± 0.55 3.32 ± 0.39