Binding information for 3e3c_ligand_3_52.mol2(FDBF00104)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3e3c_ligand_3_52.mol2 | 3e3c | 1 | -5.96 | C(C)CC(=O)OC | 7 |
Structure and binding mode of 3e3c_ligand_3_52.mol2(FDBF00104)
Important binding residues for 3e3c_ligand_3_52.mol2(FDBF00104)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3e3c | ILE10 | -0.62 | 0.24 | -0.38 | 0.04 | -0.35 |
| 3e3c | PHE12 | -0.83 | -0.01 | -0.84 | 0.11 | -0.73 |
| 3e3c | LEU24 | -0.34 | -0.09 | -0.43 | 0.07 | -0.36 |
| 3e3c | TYR40 | -1.10 | 0.12 | -0.98 | 0.32 | -0.66 |
| 3e3c | LEU52 | -0.70 | -1.19 | -1.89 | 1.36 | -0.53 |
| 3e3c | LEU73 | -0.68 | -0.59 | -1.27 | 0.92 | -0.35 |
| 3e3c | ILE75 | -0.44 | 0.05 | -0.39 | -0.13 | -0.51 |
| 3e3c | LEU88 | -0.49 | -0.03 | -0.52 | 0.02 | -0.50 |
| 3e3c | VAL100 | -0.38 | -0.06 | -0.44 | 0.03 | -0.41 |
| 3e3c | VAL102 | -0.66 | 0.08 | -0.58 | -0.01 | -0.59 |
