Table 4.
Top 19 and 18 amino acid residues that interacted with the ligands in at least one snapshot for each of the three FFR models during the docking simulations
| (a) | InhA_WT - ETH | InhA_I16T - ETH | InhA_I21V - ETH | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Residue | Best FEB | Best Pose | Best FEB | Best Pose | Best FEB | Best Pose | ||||||
| HHB | NNB | HHB | NNB | HHB | NNB | HHB | NNB | HHB | NNB | HHB | NNB | |
| GLY14 | 681 | 363 | 64 | 47 | 89 | 80 | 2 | 2 | 1,652 | 311 | 264 | 18 |
| ILE15 | 12 | 164 | 0 | 0 | 81 | 41 | 0 | 0 | 487 | 39 | 0 | 0 |
| SER20 | 0 | 856 | 0 | 100 | 3 | 0 | 0 | 6 | 2 | 99 | 0 | 0 |
| ILE21 | 0 | 1,015 | 0 | 1,974 | 0 | 971 | 0 | 1,528 | 0 | 0 | 0 | 0 |
| VAL21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 714 | 0 | 1,022 |
| PHE41 | 0 | 4 | 0 | 0 | 0 | 65 | 0 | 0 | 0 | 426 | 0 | 0 |
| SER94 | 1,115 | 955 | 387 | 740 | 1,311 | 516 | 156 | 762 | 1,712 | 1,683 | 447 | 1,060 |
| ILE95 | 323 | 389 | 392 | 229 | 713 | 479 | 74 | 424 | 110 | 1,566 | 230 | 617 |
| GLY96 | 178 | 169 | 2 | 213 | 8 | 781 | 0 | 124 | 2 | 270 | 0 | 170 |
| MET147 | 10 | 1,127 | 49 | 1,805 | 3 | 755 | 9 | 943 | 2 | 849 | 3 | 1,096 |
| ASP148 | 78 | 394 | 556 | 587 | 328 | 512 | 842 | 348 | 90 | 104 | 444 | 537 |
| PHE149 | 5 | 1,028 | 0 | 1,235 | 0 | 1,529 | 0 | 1,531 | 0 | 564 | 0 | 1,453 |
| MET161 | 0 | 1,064 | 0 | 1,664 | 1 | 1,204 | 0 | 1,838 | 2 | 712 | 0 | 1,675 |
| LYS165 | 0 | 405 | 0 | 719 | 0 | 531 | 0 | 618 | 0 | 32 | 0 | 161 |
| ALA191 | 4 | 184 | 16 | 666 | 0 | 177 | 12 | 707 | 42 | 90 | 55 | 483 |
| GLY192 | 779 | 68 | 903 | 155 | 959 | 140 | 1,586 | 136 | 564 | 210 | 1,716 | 384 |
| PRO193 | 0 | 333 | 0 | 305 | 0 | 398 | 0 | 256 | 0 | 408 | 0 | 720 |
| ILE194 | 275 | 71 | 0 | 221 | 27 | 366 | 10 | 999 | 5 | 12 | 73 | 185 |
| THR196 | 71 | 216 | 4 | 322 | 0 | 644 | 0 | 889 | 2 | 363 | 0 | 693 |
| (b) | InhA_WT - TCL | InhA_I16T - TCL | InhA_I21V - TCL | |||||||||
| Residue | Best FEB | Best Pose | Best FEB | Best Pose | Best FEB | Best Pose | ||||||
| HHB | NNB | HHB | NNB | HHB | NNB | HHB | NNB | HHB | NNB | HHB | NNB | |
| GLY14 | 861 | 934 | 523 | 59 | 101 | 533 | 18 | 5 | 1,157 | 1,131 | 582 | 114 |
| ILE16 | 0 | 494 | 0 | 85 | 0 | 0 | 0 | 0 | 0 | 571 | 0 | 191 |
| THR16 | 0 | 0 | 0 | 0 | 0 | 433 | 0 | 38 | 0 | 0 | 0 | 0 |
| ILE21 | 0 | 998 | 0 | 2,067 | 0 | 944 | 0 | 1,060 | 0 | 0 | 0 | 0 |
| VAL21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 638 | 0 | 1,200 |
| PHE41 | 0 | 47 | 0 | 0 | 0 | 519 | 0 | 0 | 0 | 1,383 | 0 | 5 |
| SER94 | 1,746 | 1,676 | 1,780 | 1,340 | 1,450 | 605 | 1,213 | 67 | 638 | 458 | 777 | 297 |
| ILE95 | 241 | 562 | 342 | 450 | 645 | 1,134 | 259 | 108 | 438 | 1,022 | 249 | 242 |
| GLY96 | 370 | 897 | 49 | 745 | 517 | 1,148 | 64 | 831 | 197 | 970 | 19 | 665 |
| PHE97 | 26 | 71 | 13 | 103 | 17 | 31 | 26 | 1,430 | 2 | 70 | 7 | 125 |
| MET103 | 2 | 9 | 0 | 0 | 0 | 0 | 0 | 0 | 13 | 33 | 105 | 1,370 |
| MET147 | 121 | 541 | 137 | 910 | 13 | 507 | 8 | 268 | 13 | 257 | 8 | 341 |
| PHE149 | 10 | 97 | 1 | 287 | 0 | 3 | 0 | 0 | 0 | 2 | 0 | 0 |
| MET161 | 30 | 1,262 | 13 | 2,310 | 9 | 1,234 | 13 | 1,872 | 3 | 322 | 13 | 1,402 |
| LYS165 | 0 | 176 | 0 | 570 | 0 | 111 | 0 | 203 | 0 | 0 | 0 | 2 |
| GLY192 | 1,418 | 0 | 1,959 | 2 | 860 | 0 | 1,308 | 0 | 297 | 0 | 1,302 | 1 |
| ILE194 | 1 | 0 | 8 | 3 | 2 | 152 | 6 | 1,830 | 13 | 0 | 21 | 17 |
| THR196 | 16 | 55 | 40 | 269 | 0 | 276 | 6 | 438 | 2 | 86 | 1 | 499 |
| (c) | InhA_WT - PIF | InhA_I16T - PIF | InhA_I21V - PIF | |||||||||
| Residue | Best FEB | Best Pose | Best FEB | Best Pose | Best FEB | Best Pose | ||||||
| HHB | NNB | HHB | NNB | HHB | NNB | HHB | NNB | HHB | NNB | HHB | NNB | |
| GLY14 | 83 | 202 | 57 | 103 | 1 | 125 | 2 | 0 | 65 | 818 | 15 | 379 |
| ILE16 | 0 | 765 | 0 | 595 | 0 | 0 | 0 | 0 | 0 | 228 | 0 | 147 |
| THR16 | 0 | 0 | 0 | 0 | 0 | 701 | 0 | 846 | 0 | 0 | 0 | 0 |
| ILE21 | 0 | 456 | 0 | 1,370 | 0 | 333 | 0 | 865 | 0 | 0 | 0 | 0 |
| VAL21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 669 | 0 | 1,547 |
| ASP42 | 14 | 10 | 1 | 10 | 671 | 553 | 53 | 0 | 17 | 13 | 2 | 7 |
| PHE93 | 1 | 1,050 | 0 | 0 | 0 | 0 | 3 | 7 | 0 | 0 | 0 | 0 |
| SER94 | 238 | 386 | 174 | 1,047 | 170 | 297 | 71 | 1,043 | 47 | 1,223 | 79 | 1,952 |
| ILE95 | 2 | 773 | 9 | 1,779 | 191 | 565 | 65 | 1,275 | 0 | 1,942 | 1 | 2,202 |
| GLY96 | 316 | 1,252 | 130 | 2,389 | 911 | 1,110 | 270 | 1,894 | 1,532 | 1,325 | 333 | 2,291 |
| PHE97 | 1 | 1,050 | 7 | 1,146 | 3 | 757 | 0 | 531 | 1 | 186 | 0 | 166 |
| PHE149 | 0 | 246 | 0 | 640 | 0 | 121 | 0 | 0 | 0 | 58 | 0 | 78 |
| MET161 | 0 | 494 | 1 | 1,491 | 3 | 854 | 1 | 1,021 | 0 | 1,436 | 5 | 1,739 |
| LYS165 | 0 | 160 | 0 | 303 | 0 | 347 | 0 | 0 | 0 | 12 | 0 | 20 |
| GLY192 | 279 | 1 | 759 | 3 | 189 | 9 | 661 | 14 | 468 | 21 | 886 | 31 |
| ILE194 | 11 | 5 | 55 | 7 | 4 | 67 | 9 | 335 | 17 | 78 | 25 | 355 |
| THR196 | 4 | 472 | 14 | 1,295 | 6 | 905 | 10 | 1,491 | 38 | 2,168 | 16 | 2,572 |
| LEU197 | 3 | 430 | 0 | 167 | 4 | 285 | 0 | 0 | 5 | 14 | 0 | 7 |
| ALA198 | 0 | 382 | 0 | 735 | 0 | 105 | 0 | 0 | 1 | 11 | 0 | 21 |
The first columns show, from the total of amino acid residues found in Table 3, the top 19 (18 for TCL) residues that were able to make contacts, HHB and/or NNB, with the ligands (a) ETH, (b) TCL, and (c) PIF, respectively, in at least 10% of the trajectories. Note that each FFR model is a MD simulation trajectory. Columns 2 to 13 show the number of snapshots for each FFR model involved in such contacts (marked in bold).