Table 4.
Distances (in Å) between selected atoms involved in each reaction step for the reactant, transition state (TS) and product of the hydrolysis (H) and transglycosylation (TI and TII, corresponding to the two different frames studied) steps.
| Reactant | TS | Product | |||||||
|---|---|---|---|---|---|---|---|---|---|
| H | TI | TII | H | TI | TII | H | TI | TII | |
| d(C1FUC-OE2GLU338) | 1.49 | 1.51 | 1.49 | 3.12 | 3.42 | 3.34 | 3.32 | 3.37 | 3.31 |
| d(C1FUC-OAcc) | 3.45 | 3.27 | 3.35 | 2.27 | 2.11 | 2.12 | 1.40 | 1.42 | 1.43 |
| d(C1FUC-O5FUC) | 1.36 | 1.35 | 1.36 | 1.24 | 1.25 | 1.25 | 1.39 | 1.38 | 1.38 |
| d(HAcc-OE2GLU164) | 1.81 | 1.80 | 1.74 | 1.48 | 1.48 | 1.42 | 0.96 | 0.96 | 0.96 |
| d(HTYR284-O5FUC) | 2.08 | 2.19 | 2.13 | 3.00 | 3.22 | 3.19 | 3.94 | 3.98 | 3.81 |
| d(HTYR284-OE2GLU338) | 2.46 | 2.46 | 2.48 | 1.90 | 1.86 | 1.87 | 1.82 | 1.83 | 1.82 |
| d/HARG75-OE1GLU338) | 2.19 | 2.25 | 2.25 | 2.09 | 2.27 | 2.10 | 2.05 | 2.11 | 2.08 |
| d(H2OFUC-OE1GLU338) | 1.78 | 1.78 | 1.75 | 1.89 | 1.84 | 1.75 | 2.05 | 2.15 | 1.92 |
| d(H4OFUC-OGLU392) | 2.29 | 2.73 | 4.13 | 2.16 | 2.56 | 4.10 | 1.93 | 2.00 | 4.00 |
| d(HASN163-O2FUC) | 1.97 | 1.94 | 1.93 | 1.96 | 1.94 | 1.93 | 1.96 | 2.06 | 1.98 |
| d(H3OGLC-O4FUC) | – | 2.86 | 2.83 | – | 2.74 | 2.45 | – | 3.11 | 2.35 |
| d(H3OGLC-O5FUC) | – | 3.96 | 4.06 | – | 3.43 | 3.55 | – | 1.88 | 2.35 |
| d(H3OGLC-O4GLC) | – | 2.34 | 2.33 | – | 2.41 | 2.41 | – | 2.53 | 2.57 |
| d(O3GLC-H2WAT433) | – | 2.00 | 2.23 | – | 2.03 | 2.25 | – | 2.01 | 2.25 |
| d(OWAT431-H2WAT432) | 1.82 | – | – | 1.86 | – | – | 2.77 | – | – |
| d(H2WAT431-OWAT433) | 2.02 | – | – | 2.19 | – | – | 2.33 | – | – |
| d(H2WAT432-O5FUC) | 3.58 | – | – | 3.33 | – | – | 1.95 | – | – |
| d(H1WAT432-O4 FUC) | 2.28 | – | – | 2.25 | – | – | 2.59 | – | – |
The results correspond to QM(large)/MM and at the PBE0/TZVP level. The Acc subscript refers to the acceptor water and glucose moieties in hydrolysis and transglycosylation processes, respectively.