Binding information for 4m6q_ligand_2_9.mol2(FDBF02585)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4m6q_ligand_2_9.mol2 | 4m6q | 0.651163 | -7.50 | c1(ccccc1)S(=O)(=O)c1ccccc1 | 15 |
Structure and binding mode of 4m6q_ligand_2_9.mol2(FDBF02585)
Important binding residues for 4m6q_ligand_2_9.mol2(FDBF02585)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4m6q | HIS191 | -1.09 | -0.13 | -1.22 | 0.52 | -0.70 |
| 4m6q | GLY217 | -0.16 | 0.26 | 0.1 | -0.45 | -0.35 |
| 4m6q | SER241 | -0.61 | 0.13 | -0.48 | -0.22 | -0.71 |
| 4m6q | VAL242 | -2.21 | -0.42 | -2.63 | 0.56 | -2.06 |
| 4m6q | PRO273 | -0.54 | 0.05 | -0.49 | -0.03 | -0.52 |
| 4m6q | ILE309 | -0.32 | -0.44 | -0.76 | 0.13 | -0.62 |
| 4m6q | ILE351 | -1.33 | -0.35 | -1.68 | 0.16 | -1.52 |
| 4m6q | ALA379 | -0.59 | -0.64 | -1.23 | 0.32 | -0.91 |
