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. 2019 Jan 24;9:720. doi: 10.1038/s41598-018-37070-z

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