Interaction parameters between BLC and C16C4C16Br2 as deduced by molecular docking.
| Type of interactions | Docking energy (kcal mol−1) | Docking affinity, Kd (M−1) | |||
|---|---|---|---|---|---|
| Hydrophobic interactionsa | Electrostatic interactionsa | Carbon–hydrogen bondinga | van der Waals' interactions | ||
| Lig:C–Val125 (4.2906 Å) | Lig:N–Asp127:Oδ1 (5.1834 Å), Lig:N–His465 (4.7715 Å) | Lig:C–Arg126:O (3.7769 Å) | Ser121 | −5.5 | 1.08 × 104 |
| Ala122 | |||||
| Thr124 | |||||
| Lys176 | |||||
| Lig:C–Asp127:Oδ1 (3.7634 Å) | Pro178 | ||||
| Trp185 | |||||
| Phe199 | |||||
| Val246 | |||||
| Lig:C–Gln167:Oε1 (3.6315 Å) | Ala249 | ||||
| Ala250 | |||||
| Ala253 | |||||
| Asn461 | |||||
a
Distance is given in the parentheses.