Table 4.
The interaction data of compounds 4, 11, and 15 compared to CP-55,940
| Compounds | Energy | Binding pocket residues (location)
|
||||||
|---|---|---|---|---|---|---|---|---|
| Lys109 TM3 |
Lys279 TM3 |
Ser285 TM7 |
Ser268 TM6 |
Ala282 TM7 |
Asp189 Loop2nd-Ex |
Hydrophobic interaction | ||
| Hydrogen bonding interaction (distance Å) | ||||||||
| CP-55,940 | 12 | 2.2 | – | 1.9 | – | 2.5 | – | Val251, Met265, Leu254 |
| 4 | 12.5 | – | 3.1 | 3.4 | – | – | – | Phe197, Val251, Phe87, Ala282 |
| 11 | 11.9 | – | – | 3.5 | 3.5 | 1.85 | – | Val251, Phe197 |
| 15 | 13.5 | 2.7 | 3.1 | – | – | – | 3 | Phe91, Phe283, Ala282 |
All interaction data are presented in the table showing the contact between the essential compounds and the residues in pocket compared to reference ligand (CP-55,940). These data includes binding energy, distance in case of hydrogen bonding interaction and amino acid residues responsible in hydrophobic contact with showing of transmembrane positions