Table 4 Interactions of compounds (5d, 5e, 5f, 5g, 5i, 5l) with crystal structure of pantothenate synthetase in complex with (PDB id: 3IVX)
C. no | Interacting amino acids | Grid X–Y–Z coordinates | Binding energy ΔG (Kcal/Mol) | Dissociation constant (kI) |
|---|---|---|---|---|
5d | Val287, Met195 | 15.137, 17.850, −3.573 | −9.09 | 216.48 |
5e | His44 | 15.137, 17.850, −3.573 | −8.67 | 441.98 |
5f | Lys160, Val187 | 15.137, 17.850, −3.573 | −9.80 | 65.64 |
5g | Lys160 | 15.137, 17.850, −3.573 | −9.67 | 81.08 |
5i | His44, Asp141 | 15.137, 17.850, −3.573 | −9.59 | 94.13 |
5l | Val187 | 15.137, 17.850, −3.573 | −8.53 | 556.07 |