Table 4.
Antigen and paratope docking studies.
| Antigens | Antigen-Paratope Binding energy | Hydrogen bonds | Interacting residues |
|---|---|---|---|
| A26 | L1 (-145.8) | 5 | ILE1-PHE25, TYR2-PHE25, TYR2-GLU4, ALA3-GLN23, ARG40-THR6 |
| L2 (-242.3) | 7 | TYR11-LEU18, TRP14-HR22, TYR15-CYS15, TYR 15-MET1, TYR15-PHE2, TYR11-THR 19, TRP14-THR22 | |
| H (-202.6) | 3 | TYR3-SER12, SER7-ASN15, THR8-ASN15 | |
| A194 | L1(-163.2) | 3 | TYR2-LEU18,THR20-TYR2, THR20-TYR2 |
| L2 (-233.6) | 3 | TYR11-LEU18, TYR15-THR22, TYR11-THR22 | |
| H (-190.1) | 5 | THR8-THR22, TYR9-VAL16, SER4-ARG21, TYR3-ARG21, GLY5-ARG23 | |
| A343 | L1(-136.1) | 3 | TYR2-PHE10, GLY10-ASN3, SER9-ASN6 |
| L2 (-199.9) | 3 | ARG3-ASP16, ARG3-ASP16, TYR11-GLN1 | |
| H (-181.6) | 2 | ASN14-TYR9, LYS20-TYR 3 | |
| A349 | L1 (-156.9) | 8 | TYR2-ASN4, SER5-GLU19, SER5-GLU19, THR6-ARG1, ARG1-THR6, THR6- ARG1, TYR2-PHE2, GLY10-ASN10 |
| L2 (-219.6) | 3 | ARG3-ASP3, TYR11-ASN10, TYR11-ASN10 | |
| H (-193.9) | 5 | TYR3-ASN4, SER7-ASP3, TYR9-PRO8, TYR9-ARG1, SER4-ASN4 | |
| Docking studies of assembled paratopes (AP) | |||
| A26 | AP (-235.2) | 5 | TYR 20-MET 3, SER 37-TYR 10, ALA 36-ARG 8, GLY 22-SER 12, TYR 47-LYS 32 |
| A194 | AP (-196.8) | 7 | ARG 35-GLN 14, ARG 35-GLN 14, TYR 47-THR 19, ALA 36-THR 19, TYR 20-ARG 21, VAL 18-ARG 21, VAL 18-ARG 21 |
| A343 | AP (-201.6) | 4 | TYR 20-MET 8, GLY 23-LYS 20, TRP 46-LYS 5, TYR 47-LYS 13 |
| A349 | AP (-211.2) | 9 | TYR 20-ASN 4, GLY 23-GLU 19, SER 37-THR 18, TYR 47-LYS 20, VAL 18-ARG 1, TYR 20-ARG 1, TYR 20-ARG 1, ALA 36-LYS 20, ILE 40-LYS 20 |
| RBD | AP (-227.3) | 7 | TYR 2-TYR 449, GLY 22-GLY 485, ALA 45-TYR 449, SER 21-TYR 489, TYR 20-PHE 490, GLY 16-GLN 493, TRP 46-GLN 493 |
| Spike | AP (-303.3) | 11 | ASN 556-SER 28, ASN 556-GLY 29, LYS 557-THR 33, ASN 616-GLY 16, ASN 616-TRP 46, GLN 644-TYR 47, ARG 646-LEU 44, ARG 646-LEU 44, GLU 619-VAL 18, ASP 574-TYR 26 |