Table 6.
Number of occurrences of potential ligand-binding pockets in MD simulations.
| Pocket name | AMBER apo | OPLS apo | AMBER bound | OPLS bound |
|---|---|---|---|---|
| aD-L13 | 264 | 2061 | 20 | 30 |
| L4-L7 | 3691 | 564 | 723 | 674 |
| P-aC | 129 | 1137 | 218 | 186 |
| aG-L14 | 26 | 91 | 3 | 179 |
| aE-L16 | 1 | 49 | N/A | N/A |
| aE-L16b | N/A | 3 | N/A | N/A |
| P-L12 | 66 | 11 | 28 | 8 |
| L12 | 70 | 539 | 47 | 43 |
| aE-b7 | 3 | 43 | 2 | 45 |
| aC-aL16 | 1 | 1 | 5 | N/A |
| b5-aL16 | 359 | 466 | 32 | 67 |
| P-L16 | 978 | 742 | 1121 | 662 |
| MKI | 14 | 4 | 1 | N/A |
| ATP | 9,553 | 4,371 | 3,738 | 2,498 |
| aE-aF | 3 | 4,641 | 2 | 63 |
| aH-MKI | 176 | 111 | 37 | 17 |
| aF-aG | N/A | 117 | N/A | N/A |
| b2-L4 | N/A | 79 | 6 | N/A |
| aE-L4 | N/A | 121 | N/A | N/A |
Note that the total number of snapshots used for FTMap analysis are 13,114 (AMBER apo),13,462 (OPLS apo), 6,468 (AMBER bound), and 6,347 (OPLS bound), respectively.