Binding information for 2iog_ligand_2_45.mol2(FDBF04486)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2iog_ligand_2_45.mol2 | 2iog | 0.491379 | -8.29 | O[C@@H]1C[C@@H]2[NH2+][C@@H](c3ccccc3)C[C@H]2CC1 | 16 |
Structure and binding mode of 2iog_ligand_2_45.mol2(FDBF04486)
Important binding residues for 2iog_ligand_2_45.mol2(FDBF04486)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2iog | MET343 | -0.72 | 0.23 | -0.49 | 0.06 | -0.44 |
| 2iog | LEU346 | -1.16 | -0.01 | -1.17 | -0.17 | -1.35 |
| 2iog | THR347 | -0.76 | -1.13 | -1.89 | 1.13 | -0.76 |
| 2iog | ALA350 | -0.30 | -0.06 | -0.36 | -0.20 | -0.56 |
| 2iog | LEU384 | -0.55 | 0.01 | -0.54 | -0.05 | -0.59 |
| 2iog | VAL418 | -0.65 | 0.06 | -0.59 | -0.14 | -0.73 |
| 2iog | MET421 | -1.23 | 0.16 | -1.07 | -0.06 | -1.13 |
| 2iog | ILE424 | -0.48 | 0.10 | -0.38 | -0.17 | -0.56 |
| 2iog | HIS524 | -1.53 | -0.47 | -2 | 0.47 | -1.54 |
| 2iog | LEU525 | -2.33 | -0.25 | -2.58 | -0.27 | -2.85 |
