Table 5 Molecular Docking analysis of the final peptides.
Peptide | Global Energy (kcal/mol) | vdW Energy (kcal/mol) | H-Bond Energy (kcal/mol) | H-Bond Interaction | |
|---|---|---|---|---|---|
Peptide-MHC atom pair | dinit (Å) | ||||
QMDTIYQCY | −35.20 | −25.12 | −1.09 | GLN7 NE2-THR143 OG1 | 3.39 |
Glycoprotein B | CYS8 N-TYR116 OH | 3.77 | |||
ASP3 OD1-THR80 OG1 | 2.62 | ||||
ASP3OD2-LYS146 NZ | 3.95 | ||||
MTAASYARY | −34.27 | −29.12 | −3.82 | GLN5 NE2-GLU63 O | 3.35 |
Glycoprotein H | GLN5 NE2-GLU63 OE2 | 3.60 | |||
SER6 N-TYR99 OH | 3.47 | ||||
TYR9 N-GLN155 OE1 | 2.42 | ||||
THR2 O-THR73 OG1 | 3.56 | ||||
THR2 O-ARG97 NH1 | 3.63 | ||||
SER3 OG-HIS70 NE2 | 3.01 | ||||
GLN5 OE1-TYR99 OH | 3.77 | ||||
ASP8 OD2-HIS114 NE2 | 3.79 | ||||
ASP8 OD2-ARG97 NH2 | 3.76 | ||||
MTAASYARY | −34.26 | −18.80 | −1.36 | GLN5 NE2-THR163 OG1 | 2.74 |
Glycoprotein H | SER6 O-TYR99 OH | 2.56 | |||
GLY7 O-ARG7 NH1 | 2.22 | ||||
TYR9 OH-TRP147 NE1 | 3.52 | ||||
TTDSEEEIF | −36.20 | −29.71 | −4.82 | THR1 OG1-GLU63 OE2 | 3.03 |
Glycoprotein M | THR1 O-LYS66 NZ | 2.89 | |||
GLU7 OE1-ARG97 NH2 | 3.72 | ||||
GLU7 OE2-ARG97 NE | 3.69 | ||||
GLU7 OE2-ARG97 NH2 | 3.02 | ||||
GLU7 OE2-HIS114 NE2 | 3.24 | ||||
LTEAQDQFY | −34.25 | −24.49 | −3.30 | LEU1 N-ARG65 O | 3.65 |
Glycoprotein N | GLU3 OE2-TYR99 OH | 2.17 | |||
ASP6 O-LEU156 N | 3.88 | ||||
GLN7 OE1-HIS70 NE2 | 3.04 | ||||
GLU3 OE1-LYS66 NZ | 3.60 | ||||
GLU3 OE2-HIS70 NE2 | 3.32 | ||||
CAELYPCTY | −40.20 | −23.44 | −1.23 | CYS7 N-THR163 OG1 | 3.50 |
Glycoprotein 42 | THR8 OG1-THR163 O | 2.95 | |||
TYR9 N-TYR159 OH | 3.74 | ||||
GLU3 O-GLN155 NE2 | 3.13 | ||||
PRO6 O-THR163 OG1 | 2.03 | ||||
THR8 O-LYS66 NZ | 2.02 | ||||
PTNTTDITY | −30.48 | −29.45 | −3.12 | THR5 OG1-THR143 OG1 | 3.48 |
Glycoprotein 350 | ASN3 OD1-TRP147 N | 3.54 | |||
THR4 O-THR80 OG1 | 3.58 | ||||
THR4 OG1-LYS146 NZ | 2.53 | ||||
ASP6 O-TRP147 NE1 | 3.57 | ||||
ASP6 OD2-ARG97 NH2 | 3.50 | ||||
ASP6 OD1-ARG97 NH2 | 3.89 | ||||
ASP6 OD2-ARG97 NH2 | 3.50 | ||||
ASP6 OD2-HIS114 NE2 | 3.27 | ||||
