Binding information for 2iog_ligand_3_145.mol2(FDBF04486)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2iog_ligand_3_145.mol2 | 2iog | 0.491379 | -8.56 | O[C@@H]1C[C@@H]2[NH2+][C@@H](c3ccccc3)[C@H](C)[C@H]2CC1 | 17 |
Structure and binding mode of 2iog_ligand_3_145.mol2(FDBF04486)
Important binding residues for 2iog_ligand_3_145.mol2(FDBF04486)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2iog | MET343 | -0.72 | 0.24 | -0.48 | 0.05 | -0.43 |
| 2iog | LEU346 | -1.19 | -0.02 | -1.21 | -0.17 | -1.38 |
| 2iog | THR347 | -0.76 | -1.14 | -1.9 | 1.15 | -0.76 |
| 2iog | ALA350 | -0.30 | -0.07 | -0.37 | -0.19 | -0.57 |
| 2iog | LEU384 | -0.77 | 0.02 | -0.75 | -0.02 | -0.78 |
| 2iog | VAL418 | -0.65 | 0.05 | -0.6 | -0.14 | -0.74 |
| 2iog | MET421 | -1.25 | 0.16 | -1.09 | -0.05 | -1.13 |
| 2iog | ILE424 | -0.67 | 0.10 | -0.57 | -0.17 | -0.74 |
| 2iog | HIS524 | -1.63 | -0.46 | -2.09 | 0.48 | -1.61 |
| 2iog | LEU525 | -2.58 | -0.24 | -2.82 | -0.30 | -3.12 |
