Binding information for 4i7l_ligand_frag_0.mol2(FDBF00006)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4i7l_ligand_frag_0.mol2 | 4i7l | 1 | -7.03 | c1(ccccc1)O | 7 |
Structure and binding mode of 4i7l_ligand_frag_0.mol2(FDBF00006)
Important binding residues for 4i7l_ligand_frag_0.mol2(FDBF00006)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4i7l | ILE78 | -0.75 | 0.03 | -0.72 | -0.01 | -0.72 |
| 4i7l | LEU84 | -1.23 | -0.41 | -1.64 | 0.32 | -1.32 |
| 4i7l | VAL87 | -0.69 | 0.28 | -0.41 | -0.22 | -0.63 |
| 4i7l | TYR88 | -0.77 | -0.14 | -0.91 | 0.18 | -0.73 |
| 4i7l | ALA98 | -0.13 | 0.10 | -0.03 | -0.30 | -0.32 |
| 4i7l | ALA99 | -1.11 | -0.49 | -1.6 | 0.08 | -1.52 |
| 4i7l | VAL103 | -0.33 | 0.03 | -0.3 | -0.01 | -0.31 |
| 4i7l | VAL111 | -0.15 | -1.07 | -1.22 | 0.77 | -0.45 |
| 4i7l | LEU118 | -0.79 | -0.16 | -0.95 | 0.17 | -0.78 |
| 4i7l | LEU121 | -0.52 | 1.12 | 0.6 | -1.01 | -0.42 |
| 4i7l | PHE153 | -0.51 | -0.81 | -1.32 | 0.97 | -0.36 |
