Table 2. Inventory of interactions between Li_αIA1 (3RLH) or Ll_αIII1 (1XX1) and two types of bilayers: POPC and POPC:PSM:CHOL.
Hydrophobic contacts are given as average number of contacts per frame. Hydrogen bonds and cation-π occupancies are shown in percentages. Residues in bold indicate hydrogen bonds involving the amino acid backbone. Asterisk (*) indicates strictly conserved positions between Li_αIA1 and Ll_αIII1.
| Li_αIA1 | Ll_αIII1 | ||||||||
|---|---|---|---|---|---|---|---|---|---|
| SSE | residue | Bilayer A | Bilayer B | Bilayer A | Bilayer B | ||||
| R1 | R2 | R1 | R2 | R1 | R2 | R1 | R2 | ||
| Hydrogen bonds (%) | |||||||||
| β2α2 | K38 | - | - | - | - | 33.6 | 36.5 | 40.0 | 36.7 |
| Y44* | 15.5 | 20.8 | 24.9 | 22.0 | - | 15.0 | 24.3 | 16.9 | |
| Y46* | 68.0 | 63.4 | 50.3 | 50.3 | - | - | - | - | |
| I49 | 23.2 | 21.9 | 20.1 | 21.7 | - | - | - | - | |
| C51* | 45.9 | 40.8 | 38.6 | 35.6 | - | - | - | - | |
| G54 | 20.0 | 26.4 | 35.9 | 35.8 | - | - | - | - | |
| K58 | 72.5 | 79.9 | 83.2 | 77.4 | - | - | - | - | |
| R59 | - | - | - | - | 91.4 | 89.4 | 100.0 | 92.4 | |
| W60 | - | - | - | - | 15.4 | 11.0 | 15.0 | 20.6 | |
| Y62 | - | - | - | - | 50.3 | 34.8 | 45.0 | 46.6 | |
| β3α3 | Y98 | 37.0 | 46.9 | 35.9 | 32.9 | - | - | - | - |
| Hydrophobic contacts (avg. contact per frame) | |||||||||
| β2α2 | I49 | 4.0 | 4.2 | 5.0 | 4.0 | - | - | - | - |
| P50* | 3.0 | 3.4 | 4.3 | 3.2 | - | - | - | - | |
| I58 | - | - | - | - | 1.0 | 0.6 | 0.6 | 0.7 | |
| cation-π interactions (%) | |||||||||
| β2α2 | Y44* | 35.6 | 28.9 | 30.5 | 34.8 | 28.8 | 27.5 | 34.9 | 29.6 |
| Y46* | 40.4 | 46.0 | 43.8 | 44.3 | 73.9 | 67.9 | 84.2 | 86.3 | |
| Y60/W60 | 44.7 | 44.8 | 40.6 | 33.2 | 84.4 | 80.3 | 83.1 | 89.0 | |
| Y62 | - | - | - | - | 41.2 | 45.9 | 39.4 | 41.7 | |
| β3α3 | Y98 | 50.5 | 60.6 | 46.6 | 47.9 | - | - | - | - |