| Residues of MTHFD1 | Binding energy | Residues of MTHFD2 | Binding energy |
| Tyr 52 | −6.062 kJ/mol | Tyr 84 | −13.201 kJ/mol |
| Val 55 | −1.372 kJ/mol | Asn 87 | −8.763 kJ/mol |
| Lys 56 | −9.103 kJ/mol | Lys 88 | −9.134 kJ/mol |
| Gln 100 | −3.361 kJ/mol | Gln 132 | −7.046 kJ/mol |
| Gly 273 | −0.442 kJ/mol | Gly 310 | −6.105 kJ/mol |