Binding information for 2iog_ligand_3_0.mol2(FDBF00202)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2iog_ligand_3_0.mol2 | 2iog | 0.864865 | -7.59 | C(c1ccc(cc1)O)CCC | 11 |
Structure and binding mode of 2iog_ligand_3_0.mol2(FDBF00202)
Important binding residues for 2iog_ligand_3_0.mol2(FDBF00202)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2iog | LEU346 | -0.65 | -0.35 | -1 | 0.40 | -0.59 |
| 2iog | LEU349 | -0.60 | 0.11 | -0.49 | -0.14 | -0.63 |
| 2iog | ALA350 | -0.57 | 0.10 | -0.47 | -0.21 | -0.69 |
| 2iog | GLU353 | 1.69 | -10.69 | -9 | 8.43 | -0.58 |
| 2iog | LEU384 | -0.61 | 0.17 | -0.44 | -0.15 | -0.59 |
| 2iog | LEU387 | -1.62 | -0.01 | -1.63 | -0.20 | -1.83 |
| 2iog | MET388 | -1.41 | 0.27 | -1.14 | 0.11 | -1.02 |
| 2iog | LEU391 | -0.78 | -0.17 | -0.95 | 0.03 | -0.93 |
| 2iog | ARG394 | -0.41 | -3.58 | -3.99 | 2.71 | -1.29 |
| 2iog | PHE404 | -1.42 | -0.25 | -1.67 | 0.39 | -1.28 |
| 2iog | MET421 | -0.42 | -0.02 | -0.44 | 0.05 | -0.39 |
| 2iog | ILE424 | -0.78 | 0.04 | -0.74 | -0.10 | -0.83 |
| 2iog | PHE425 | -0.53 | 0.05 | -0.48 | 0.17 | -0.31 |
| 2iog | LEU428 | -0.72 | 0.28 | -0.44 | -0.09 | -0.53 |
