Binding information for 4mm7_ligand_1_0.mol2(FDBF00394)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mm7_ligand_1_0.mol2 | 4mm7 | 1 | -7.18 | CC1(CCCCC1)O | 8 |
Structure and binding mode of 4mm7_ligand_1_0.mol2(FDBF00394)
Important binding residues for 4mm7_ligand_1_0.mol2(FDBF00394)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mm7 | TYR21 | -1.09 | 0.15 | -0.94 | 0.60 | -0.34 |
| 4mm7 | PRO101 | -0.90 | -0.12 | -1.02 | 0.41 | -0.61 |
| 4mm7 | ALA105 | -0.56 | 0.05 | -0.51 | -0.00 | -0.51 |
| 4mm7 | TYR108 | -1.59 | 0.15 | -1.44 | 0.56 | -0.87 |
| 4mm7 | PHE259 | -1.10 | -0.04 | -1.14 | 0.57 | -0.57 |
| 4mm7 | VAL261 | -0.49 | -0.07 | -0.56 | 0.01 | -0.55 |
| 4mm7 | SER355 | -0.98 | -1.67 | -2.65 | 1.15 | -1.51 |
| 4mm7 | SER356 | -0.61 | -0.03 | -0.64 | 0.15 | -0.49 |
| 4mm7 | ALA358 | -0.22 | 0.05 | -0.17 | -0.14 | -0.31 |
