Binding information for 4i7m_ligand_1_0.mol2(FDBF00415)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4i7m_ligand_1_0.mol2 | 4i7m | 1 | -7.18 | Cc1c(cccc1)O | 8 |
Structure and binding mode of 4i7m_ligand_1_0.mol2(FDBF00415)
Important binding residues for 4i7m_ligand_1_0.mol2(FDBF00415)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4i7m | ILE78 | -0.80 | -0.01 | -0.81 | 0.02 | -0.79 |
| 4i7m | LEU84 | -1.25 | -0.31 | -1.56 | 0.28 | -1.27 |
| 4i7m | VAL87 | -0.75 | 0.19 | -0.56 | -0.26 | -0.82 |
| 4i7m | TYR88 | -0.78 | -0.13 | -0.91 | 0.19 | -0.72 |
| 4i7m | ALA99 | -1.42 | 0.28 | -1.14 | 0.02 | -1.12 |
| 4i7m | HIS102 | -0.62 | -3.11 | -3.73 | 2.48 | -1.26 |
| 4i7m | VAL103 | -0.54 | -0.32 | -0.86 | 0.02 | -0.84 |
| 4i7m | VAL117 | -0.20 | -0.02 | -0.22 | -0.13 | -0.35 |
| 4i7m | LEU118 | -0.73 | -0.11 | -0.84 | 0.11 | -0.74 |
| 4i7m | PHE153 | -0.65 | -0.45 | -1.1 | 0.79 | -0.32 |
