Table 1. Residues of mAChE forming hydrophobic interactions (HI), hydrogen bonds (HB) with Orhto-7 and HI-6 and their total numbers during SMD simulation.
| Residues | Number of HIs (2GYV) | Number of HIs (2GYU) | Number of HBs (2GYV) | Number of HBs (2GYU) |
|---|---|---|---|---|
| TYR341 | 22332 | 4839 | 49 | 1 |
| TRP86 | 11141 | 443 | ||
| ASP74 | 8691 | 11135 | 6 | 50 |
| GLU292 | 7768 | 9072 | 61 | 6 |
| TRP286 | 7575 | 34705 | 1 | 231 |
| TYR72 | 4496 | 11092 | 37 | 42 |
| TYR124 | 3634 | 12721 | 78 | 67 |
| GLY121 | 3236 | 76 | 57 | – |
| TYR337 | 2684 | 104 | 35 | – |
| GLY342 | 1111 | 342 | 240 | 22 |
| GLU202 | 961 | – | 14 | – |
| SER125 | 934 | – | – | – |
| LEU 76 | 870 | 1440 | 2 | – |
| PHE297 | 656 | 2049 | – | |
| ILE294 | 455 | 1 | – | – |
| SER293 | 372 | 2 | 126 | 323 |
| THR 75 | 211 | 546 | 25 | 22 |
| PHE338 | 195 | 166 | 8 | – |
| ILE365 | 157 | 719 | – | – |
| GLY120 | 128 | – | – | – |
| GLY126 | 123 | – | – | – |
| GLU285 | 102 | 998 | – | 1183 |
| VAL 73 | 52 | – | – | – |
| HIS447 | 49 | – | – | – |
| ASN 87 | 28 | 19 | – | – |
| SER298 | 16 | 40 | – | 1791 |
| GLY448 | 12 | – | – | – |
| PRO344 | 12 | 34 | – | – |
| VAL343 | 11 | – | 4 | – |
| HIS 287 | 8 | – | – | – |
| GLY122 | 7 | 23 | 98 | – |
| LEU130 | 7 | – | – | – |
| GLN291 | 6 | 63 | – | 373 |
| ARG296 | 1 | 330 | – | 371 |
| PRO 78 | 1 | – | – | – |
| PHE295 | - | 499 | 3 | 37 |
| LEU289 | - | 157 | – | – |
| PRO 88 | - | 42 | – | – |