TABLE 1.
Residues of Pseudomonas aeruginosa 3O-C12-HSL predicted to form contact interfaces with the effective HuscFv-E44, HuscFv-F15, and HuscFv-F19.
| 3O-C12-HSL position | HuscFv-E44 |
Interactive bond | |
| Residue (s) | Domain | ||
| Ketone group of HSL ring | E46 | VH-FR2 | Van de Waals |
| C3 of HSL ring | G44 G232 |
VH-FR2 VL-FR4 |
Van de Waals Van de Waals |
| C4 of HSL ring | G44 | VH-FR2 | Van de Waals |
| NH-group | L45 E46 F231 |
VH-FR2 VH-FR2 VL-FR4 |
Hydrogen Van de Waals Van de Waals |
| 1-oxo-group | T230 F231 |
VL-CDR3 VL-FR4 |
Van de Waals Van de Waals |
| C2 of acyl chain | E46 T230 |
VH-FR2 VL-CDR3 |
Van de Waals Van de Waals |
| 3-oxo-group | W47 N60 |
VH-FR2 VH-CDR2 |
Hydrogen Hydrogen |
| E46 Y229 |
VH-FR2 VL-CDR3 |
Van de Waals Van de Waals |
|
| C5 of acyl chain | E133 | VL-FR1 | Van de Waals |
| C9 of acyl chain | S62 | VH-CDR2 | Van de Waals |
| C10, C11 of acyl chain | R38 R66 |
VH-FR2 VH-FR3 |
Van de Waals Van de Waals |
| C12 of acyl side chain | L63 | VH-CDR2 | Hydrophobic (alkyl) |
| C12 of acyl side chain | R38 R66 N89 |
VH-FR2 VH-FR3 VH-FR3 |
Van de Waals Van de Waals Van de Waals |
| 3O-C12-HSL position |
HuscFv-F15 |
Interactive bond | |
| Residue(s) | Domain | ||
| C3 of HSL ring | P62 | VH-CDR2 | Van de Waals |
| C3, C4 of HSL ring | D140 | VL-FR1 | Van de Waals |
| 1-oxo-group | W47 S61 |
VH-FR2 VH-CDR2 |
Van de Waals Van de Waals |
| S63 | VH-CDR2 | Hydrogen | |
| C2 of acyl chain | W47/A241 | VH-FR2 | Van de Waals |
| 3-oxo-group | P240/A241/T242 | VL-CDR3 | Van de Waals |
| W47 A241 |
VH-FR2 VL-CDR3 |
Van de Waals Van de Waals |
|
| C4 of acyl chain | W4 F243 |
VH-FR2 VL-FR4 |
Van de Waals Van de Waals |
| A241/T242 | VL-CDR3 | Van de Waals | |
| C5 of acyl chain | E46, W47 F243 |
VH-FR2 VL-FR4 |
Van de Waals Van de Waals |
| C6 of acyl chain | F243 | VL-FR4 | Van de Waals |
| C7 of acyl chain | L45, E46 F243 |
VH-FR2 VL-FR4 |
Van de Waals Van de Waals |
| C8 of acyl chain | K43, E46 | VH-FR2 | Van de Waals |
| C9 of acyl chain | K43 | VH-FR2 | Van de Waals |
| F243/G244/Q245 | VL-FR4 | Van de Waals | |
| C10 of acyl chain | F243/G244/Q245 | VL-FR4 | Van de Waals |
| C12 of acyl chain | V142 | VL-FR1 | Hydrophobic (alkyl) |
| M143 T242 F243 |
VL-FR1 VL-CDR3 VL-FR4 |
Van de Waals Van de Waals Van de Waals |
|
| 3O-C12-HSL position |
HuscFv-F19 |
Interactive bond | |
| Residue(s) | Domain | ||
| Ketone group of HSL ring | R38 E89 |
VH-FR2 VH-FR3 |
Van de Waals Van de Waals |
| C3, C4 of HSL ring | K43 | VH-FR2 | Van de Waals |
| Oxygen of HSL ring | E89 | VH-FR3 | Van de Waals |
| NH-group | R38, E46 | VH-FR2 | Hydrogen |
| 1-oxo-group | R38 | VH-FR2 | Van de Waals |
| S63 G139 |
VH-CDR2 Linker |
Hydrogen Hydrogen |
|
| C2 of acyl side chain | R38 | VH-FR2 | Van de Waals |
| C7, C8 of acyl chain | L45 F245 |
VH-FR2 VL-FR4 |
Van de Waals Van de Waals |
| C9 of acyl side chain | T244 F245 |
VL-CDR3 VL-FR4 |
Van de Waals Van de Waals |
| C10 of acyl chain | E148 | VL-FR1 | Van de Waals |
| C11 of acyl chain | L243 | VL-CDR3 | Van de Waals |
| C12 of acyl chain | W47 A61 P242 |
VH-FR2 VH-CDR2 VL-CDR3 |
Hydrophobic (π-alkyl) Hydrophobic (alkyl) Hydrophobic (alkyl) |