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Table 5 Effects of epitopic missense variants on TNFA-infliximab interaction

From: Missense variants in the TNFA epitopes and their effects on interaction with therapeutic antibodies—in silico analysis

SNP_ID Amino acid positiona Amino acid change ∆∆G (Kcal/mol)b Antibody chains MutaBindb PPcheck
mCSM-PPI2 SAAMBE-3D MutaBind ∆∆G (kcal/mol) Total stabilizing energy (kJ/mol)
WT H − 188.42
L − 148.55
rs1427914441 70 P/S 0.669 1.05 0.6 H 1.18 − 180.87
L 0.31 − 148.18
rs758652888 73 H/Q 0.264 1.03 0.18 H 0.47 − 188.4
L 1.41 − 137.66
rs753130938 73 H/R 0.034 0.84 0.31 H 0.53 − 188.38
L 1.45 − 145.3
rs140654183 105 T/N 0.315 0.62 − 0.1 H 1.09 − 186.46
L 0.66 − 148.51
rs1473587140 110 E/K 0.491 1 0.17 H 1.18 − 184.14
L 0.63 − 148.55
rs770509340 138 R/Q 0.875 1.81 1.2 H 0.72 − 186.64
L 1.56 − 146.21
rs141307820 138 R/W 1.234 1.01 1.2 H 1.01 − 186.21
L 1.58 − 153.47
rs370893734 140 D/N 1.439 1.25 0.66 H 0.93 − 156.05
L 0.89 − 149.23
rs370893734 140 D/Y 0.398 0.6 2.03 H 1.28 − 160.89
L 1.29 − 158.06
rs763621932 141 Y/S 0.72 0.86 0.57 H 1.3 − 180.87
L 1.02 − 148.78
  1. aAmino acid positions were calculated excluding the signal peptide (76 amino acids)
  2. bPositive values of ∆∆G indicate decreasing affinity