Binding information for 2iog_ligand_4_321.mol2(FDBF01693)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2iog_ligand_4_321.mol2 | 2iog | 0.724138 | -7.25 | C(O[C@@H]1C[C@@H]2[NH2+]C[C@H](C)[C@H]2CC1)C | 13 |
Structure and binding mode of 2iog_ligand_4_321.mol2(FDBF01693)
Important binding residues for 2iog_ligand_4_321.mol2(FDBF01693)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2iog | LEU346 | -1.15 | 0.43 | -0.72 | -0.46 | -1.18 |
| 2iog | ALA350 | -0.49 | -0.50 | -0.99 | 0.14 | -0.85 |
| 2iog | LEU384 | -0.77 | 0.03 | -0.74 | -0.03 | -0.78 |
| 2iog | ILE424 | -0.31 | 0.04 | -0.27 | -0.11 | -0.39 |
| 2iog | HIS524 | -0.31 | -0.14 | -0.45 | 0.09 | -0.36 |
| 2iog | LEU525 | -2.55 | -0.40 | -2.95 | -0.17 | -3.11 |
