Table 1.
Interactions between intermediates and TS structures with active site residues.
| intermediate | interacting species | distance (Å) | interaction type | |
| A | W186 | C15 | 4.49 | π-cation |
| I181 | C15 | 3.80 | dipole-cation | |
| B | N103 | C6 | 4.66 | dipole–cation (C=O) |
| N103 | C7 | 4.72 | dipole–cation (C=O) | |
| N103 | C8 | 4.41 | dipole–cation (C=O) | |
| T106 | C6 | 3.96 | dipole–cation (OH) | |
| T106 | C7 | 4.15 | dipole–cation (OH) | |
| T106 | C8 | 5.33 | dipole–cation (OH) | |
| F107 | C6 | 4.25 | π–cation | |
| F107 | C7 | 5.53 | π–cation | |
| F107 | C8 | 5.88 | π–cation | |
| I181 | C6 | 5.15 | dipole–cation | |
| I181 | C7 | 4.45 | dipole–cation | |
| I181 | C8 | 4.14 | dipole–cation | |
| C | O3 | C3 | 4.20 | anion–cation |
| F107 | C3 | 3.65 | π–cation | |
| I181 | C3 | 4.72 | dipole–cation | |
| D | O3 | C2 | 5.03 | anion–cation |
| F107 | C2 | 4.35 | π–cation | |
| E | N103 | C6 | 4.74 | dipole–cation (C=O) |
| N103 | C7 | 3.81 | dipole–cation (C=O) | |
| N103 | C8 | 3.04 | dipole–cation (C=O) | |
| T106 | C6 | 4.43 | dipole–cation (OH) | |
| T106 | C7 | 4.25 | dipole–cation (OH) | |
| T106 | C8 | 5.32 | dipole–cation (OH) | |
| F107 | C6 | 4.66 | π–cation | |
| F107 | C7 | 5.37 | π–cation | |
| F107 | C8 | 5.54 | π–cation | |
| F149 | C6 | 5.84 | π–cation | |
| F149 | C7 | 6.42 | π–cation | |
| F149 | C8 | 7.75 | π-cation | |
| G/H | N103 | C7 | 5.91 | dipole–cation |
| T106 | C7 | 5.27 | dipole–cation (OH) | |
| F149 | C7 | 5.35 | π–cation | |
| I181 | C7 | 3.08 | dipole–cation (C=O) | |
| W186 | C7 | 6.48 | π–cation | |
| I | N103 | C10 | 5.44 | dipole–cation |
| I181 | C10 | 3.31 | dipole–cation (C=O) | |
| W186 | C10 | 5.87 | π–cation | |
| TS structure | interaction species | distance Å | interaction type | |
| A_B | I181 | C15 | 3.85 | dipole–cation |
| I181 | C8 | 4.80 | dipole–cation | |
| W186 | C15 | 4.48 | π–cation | |
| W186 | C8 | 5.09 | π–cation | |
| B_C | O3 | C2 | 3.78 | |
| O3 | C6 | 5.88 | anion–cation | |
| N103 | C2 | 6.26 | ||
| N103 | C6 | 4.80 | dipole–cation (C=O) | |
| T106 | C2 | 6.80 | ||
| T106 | C6 | 4.30 | dipole–cation (OH) | |
| F107 | C2 | 4.12 | ||
| F107 | C6 | 4.36 | π–cation | |
| I181 | C2 | 4.33 | ||
| I181 | C6 | 4.80 | dipole–cation | |
| C_D | O3 | C2 | 4.88 | anion–cation |
| O3 | C3 | 4.39 | anion–cation | |
| F107 | C2 | 4.42 | π–cation | |
| F107 | C3 | 3.61 | π–cation | |
| I181 | C2 | 4.00 | dipole–cation | |
| I181 | C3 | 4.85 | dipole–cation | |
| D_E | O3 | C2 | 4.66 | anion–cation |
| O3 | C6 | 5.82 | anion–cation | |
| F107 | C2 | 4.55 | π–cation | |
| F107 | C6 | 5.37 | π–cation | |
| F149 | C2 | 5.93 | π–cation | |
| F149 | C6 | 5.05 | π–cation | |
| E_G/H | N103 | C6 | 6.09 | dipole–cation (C=O) |
| N103 | C10 | 5.20 | dipole–cation (C=O) | |
| F107 | C6 | 5.07 | π–cation | |
| F107 | C10 | 5.15 | π–cation | |
| F149 | C6 | 5.42 | π–cation | |
| I181 | C6 | 3.62 | dipole–cation (OH) | |
| I181 | C10 | 3.84 | dipole–cation (OH) | |
| G/H_I | N103 | C7 | 5.41 | dipole–cation |
| N103 | C10 | 5.81 | dipole–cation | |
| T106 | C7 | 5.11 | dipole–cation (OH) | |
| T106 | C10 | 7.29 | dipole–cation (OH) | |
| F149 | C7 | 5.68 | π–cation | |
| F149 | C10 | 7.76 | π–cation | |
| I181 | C7 | 3.47 | dipole–cation (C=O) | |
| I181 | C10 | 3.03 | dipole–cation (C=O) | |
| W186 | C7 | 6.09 | π–cation | |
| W186 | C10 | 5.70 | π–cation | |