Table 3. Residue-Based Analysis of Average Contributions to the Transition Vector from AM1/OPLS-AA TIP3P Hessians for Transition Structures of COMT-Catalyzed Methyl Transfera.
| % average |
||||
|---|---|---|---|---|
| residue | na | 6-atom (ns = 16) | 222-atom (6 Å, ns = 13) | 299-atom (7 Å, ns = 3) |
| Trp38 | 24 | – | – | 0.00 |
| Met40 | 17 | – | 0.06 | 0.05 |
| Asn41 | 14 | – | – | 0.01 |
| Gly66 | 7 | – | 0.02 | 0.02 |
| Tyr68 | 21 | – | 0.04 | 0.04 |
| Asp141 | 12 | – | 0.09 | 0.06 |
| His142 | 17 | – | 0.03 | 0.01 |
| Trp143 | 24 | – | 0.04 | 0.01 |
| Lys144 | 22 | – | 0.09 | 0.06 |
| Tyr147 | 21 | – | – | 0.01 |
| Asp169 | 12 | – | – | 0.01 |
| Asn170 | 14 | – | 0.06 | 0.07 |
| Glu199 | 15 | – | 0.05 | 0.04 |
| Mg | 1 | – | 0.18 | 0.11 |
| SAM | 50 | 85.80 | 81.51 | 82.55 |
| DOP | 22 | 14.20 | 17.83 | 16.86 |
| HOH11 | 3 | – | – | 0.04 |
| WAT6872 | 3 | – | – | 0.02 |
a
na is the number of atoms in each residue, and ns is the number of transition structures.