Table 3.
Binding affinities and protein-ligand interactions of HA docked with the six receptors, namely LdPTR1, LmPTR1, LdTR, LmTR, LdGCL, and LmGCL.
| Receptor | Binding energy (kcal/mol) | Number of hydrogen bonds | Hydrogen Bond Residues | Hydrogen Bond Length (Å) | Hydrophobic Contacts |
|---|---|---|---|---|---|
| LdPTR1 | -7.1 | 4 | Lys16, Arg17, Arg17, Ser111. | 2.8, 3.05, 3.14, 3.14. | Gly13, Ala15, Lys16, His36, His38, Leu66, Ala110, Ser146, Ser111. |
| LmPTR1 | -7.8 | 3 | Asn109, Gly225, Ser227. | 2.9, 2.78, 2.98. | Arg17, Leu18, Gly19, Asn109, Ser111, Phe113, Asp181, Tyr194, Lys198, Pro224, Leu226. |
| LdTR | -7.6 | 0 | – | – | Gly66, Tyr69, Met70, Leu88, Pro90, Asn91, Thr94, Leu95, Tyr210. |
| LmTR | -7.5 | 1 | Met70 | 3.09 | Gly66, Ala67, Tyr69, Met70, Ile73, Pro90, Asn91, Thr94, Leu95, Gly209, Tyr210. |
| LdGCL | -7.4 | 4 | Met1, Gly51, Glu52, Thr330. | 3.07, 3.24, 3.05, 3.01. | Met1, Gly51, Glu52, Glu53, Thr101, Pro102, Asp103, Pro105, Thr330, Ile491, Arg494. |
| LmGCL | -8.0 | 4 | Phe151, Val152, Val152, Cys154. | 3.0, 2.99, 3.09, 2.98. | Gln148, Gly149, Asn150, Phe151, Val152, Cys154, Ser155, Asp156, Ser159, Ser164, Leu165, Phe166, Val167, Pro168, Val253, Ser256, Ser257, Arg261. |