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Table 2 Effects of epitopic missense variants on TNFA-adalimumab 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 − 58.31
L − 222.88
rs1454071630 66 G>C 1.345 0.38 1.94 H 1.65 − 58.09
L 2.33 − 208.55
rs1454071630 66 G>S 1.279 0.45 2 H 1.6 − 58.05
L 2.38 − 207.41
rs552363141 72 T>N 0.116 0.15 0.12 H 0.7 − 58.33
L 0.46 − 222.89
rs946653352 72 T>P 0.107 0.19 0.64 H 1.35 − 58.32
L 1.23 − 222.89
rs758652888 73 H>Q 0.373 0.36 0.13 H 0.9 − 58.33
L 0.63 − 222.93
rs753130938 73 H>R 0.101 0.25 0.21 H 0.94 − 58.33
L 0.66 − 222.93
rs1473587140 110 E>K 0.17 1.64 0.86 H 1.23 − 58.13
L 1.19 − 225.92
rs760036765 111 A>T –0.272 0.21 0.97 H 0.96 − 58.25
L 1.16 − 225.75
rs777545571 135 E>G 0.235 0.59 0.48 H 1.22 − 58.53
L 1.03 − 229.29
rs758189183 135 E>K 0.048 0.55 0.3 H 1.03 − 58.47
L 0.84 − 227.42
rs763621932 141 Y>S 0.28 1.07 1.02 H 1.16 − 58.3
L 1.3 − 217.37
  1. aAmino acid positions were calculated excluding the signal peptide (76 amino acids)
  2. bPositive values of ∆∆G indicate decreasing affinity