Table 1.
The minimal average distance between the pair loops (L1, L2, L3, and L4), which correspond to the binding cavity, for the last 3 ns of the MD trajectory of respective minima.
| Loop Pairs | Ligand 2h | Ligand 5m | ||
|---|---|---|---|---|
| Mini-1 | Mini-2 | Mini-1 | Mini-2 | |
| L1–L2 | 11.5(1.6) | 13.3(1.7) | 9.2(1.6) | 11.6(1.1) |
| L1–L3 | 19.0(1.7) | 21.0(1.9) | 16.0(1.1) | 23.1(1.8) |
| L1–L4 | 14.3(1.3) | 22.1(1.4) | 17.8(1.3) | 29.8(1.6) |
| L2–L3 | 13.4(1.5) | 17.5(1.6) | 13.7(1.9) | 16.2(2.4) |
| L2–L4 | 19.6(1.5) | 26.3(1.7) | 14.5(2.2) | 25.7(1.4) |
| L3–L4 | 8.5(1.5) | 11.3(1.9) | 10.8(1.2) | 15.9(1.7) |
| First shell water | ||||
| 5.0(0.9) | 8.0(2.1) | 9.0(1.4) | 13.0(1.7) | |