Binding information for 5all_ligand_1_1.mol2(FDBF00394)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5all_ligand_1_1.mol2 | 5all | 1 | -7.09 | C(O)[C@@H]1C[C@@H](CCC1)C | 9 |
Structure and binding mode of 5all_ligand_1_1.mol2(FDBF00394)
Important binding residues for 5all_ligand_1_1.mol2(FDBF00394)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5all | PHE267 | -1.00 | -0.01 | -1.01 | 0.66 | -0.36 |
| 5all | TYR383 | -1.50 | 0.59 | -0.91 | 0.19 | -0.71 |
| 5all | LEU408 | -0.89 | 0.44 | -0.45 | -0.29 | -0.74 |
| 5all | MET419 | -0.96 | -0.65 | -1.61 | 1.04 | -0.57 |
| 5all | LEU428 | -0.55 | 0.35 | -0.2 | -0.13 | -0.33 |
| 5all | VAL498 | -0.85 | 0.06 | -0.79 | -0.33 | -1.13 |
