Table 8.
Numbers of conventional H-bonds, closest interacting residues, and distance to closest interacting residue (Å) of the major P. incisa L. active chemical components that had the best binding affinities with the three targeted receptors: 1JIJ, 2XCT, and 2UVO.
| Receptor | Chemical Compound No. |
No. Conventional H-Bonds |
Closest Interacting Residues |
Closest Residue (Distance, Å) | No. Closest Interacting Residues |
|---|---|---|---|---|---|
| 1JIJ | 9 | 9 | Conventional H-Bond: ASP40, LYS84, LYS84, ARG88, VAL224, TYR36, GLN190, PRO222, PRO222 Carbon H-Bond: ALA39, GLY193 Hydrophobic: LEU70, VAL224 |
VAL224:HN (2.070) | 10 |
| 10 | 10 | Conventional H-Bond: LYS84, LYS84, GLY193, GLN196, VAL224, THR75, TYR170, ASP177, ASP195, PRO220 Carbon H-Bond: GLY193, ASP195 |
VAL224:HN (1.980) | 9 | |
| 14 | 6 | Conventional H-Bond: LYS84, LYS84, LYS84, ARG88, ASP177, GLN190 Carbon H-Bond: ASP40 Electrostatic: ASP80 |
GLN190:OE1 (2.064) | 6 | |
| 16 | 8 | Conventional H-Bond: LYS84, LYS84, LYS84, ARG88, TYR36, GLN190, THR75, ASP177 Carbon H-Bond: ASP40 Electrostatic: ASP80 Hydrophobic: HIS50, LEU70 |
LYS84:HZ1 (2.184) | 10 | |
| 2XCT | 9 | 6 | Conventional H-Bond: SER88, THR222, GLY34, VAL12, THR222, GLN54 Carbon H-Bond: ASP86 Electrostatic: ARG51, ASP218 Hydrophobic: ARG51, PRO120 |
THR222:OG1 (1.917) | 9 |
| 10 | 6 | Conventional H-Bond: ARG51, SER88, THR222, SER301, SER301, LYS49 Carbon H-Bond: GLY220 Hydrophobic: PHE58, TYR225 |
SER301:HG (2.023) | 8 | |
| 11 | 6 | Conventional H-Bond: ARG195, ASP214, SER190, ASP191, GLU193, ALA303 Carbon H-Bond: GLN227 Hydrophobic: ILE213 |
ASP214:HN (1.961) | 8 | |
| 14 | 5 | Conventional H-Bond: ARG192, THR221, ASP218, THR221, ASP37 Electrostatic: ASP218 Hydrophobic: ILE305, ALA133 |
ASP218:OD2 (2.340) | 6 | |
| 2UVO | 9 | 10 | Conventional H-Bond: SER43, SER43, NDG1173, NAG1174, NDG1173, NAG1174, NDG1173, NAG1174, ASN15, GLN59 Hydrophobic: PHE69, ALA39 |
SER43:HG (2.176) | 7 |
| 10 | 8 | Conventional H-Bond: GLY113, NAG1176, ILE155, CYS153, GOL1177, NAG1176, ASP129, CYS153 Electrostatic: ASP129 |
NAG1176:H3 (2.057) | 6 | |
| 8 | 10 | Conventional H-Bond: NAG1176, GOL1177, GOL1177, GOL1177, NAG1176, ASP129, GOL1177, GOL1177, GOL1177, ILE155 Hydrophobic: ALA125, ALA125 |
NAG1176:H3 (2.092) | 5 | |
| 14 | 4 | Conventional H-Bond: TYR159, GOL1177, ASN101, NAG1176 Electrostatic: GOL1177, ASP129 Carbon H-Bond: GOL1177, GOL1177 Hydrophobic: ALA125, ALA125, ILE155 |
TYR159:HH (2.223) | 7 |