Binding information for 2iok_ligand_3_0.mol2(FDBF00199)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2iok_ligand_3_0.mol2 | 2iok | 0.864865 | -7.38 | C(c1ccc(cc1)O)CCC | 11 |
Structure and binding mode of 2iok_ligand_3_0.mol2(FDBF00199)
Important binding residues for 2iok_ligand_3_0.mol2(FDBF00199)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2iok | LEU346 | -1.27 | -0.03 | -1.3 | 0.13 | -1.17 |
| 2iok | LEU349 | -0.92 | -0.33 | -1.25 | 0.11 | -1.14 |
| 2iok | ALA350 | -0.43 | -0.11 | -0.54 | 0.11 | -0.43 |
| 2iok | LEU384 | -0.65 | -0.03 | -0.68 | 0.00 | -0.68 |
| 2iok | LEU387 | -1.54 | -0.23 | -1.77 | 0.11 | -1.66 |
| 2iok | MET388 | -1.04 | 0.02 | -1.02 | 0.15 | -0.87 |
| 2iok | LEU391 | -1.05 | 0.03 | -1.02 | -0.13 | -1.15 |
| 2iok | ARG394 | -0.31 | 0.22 | -0.09 | -0.49 | -0.58 |
| 2iok | PHE404 | -1.11 | -0.86 | -1.97 | 0.70 | -1.27 |
| 2iok | ILE424 | -0.70 | 0.01 | -0.69 | 0.02 | -0.67 |
