Binding information for 2iog_ligand_3_161.mol2(FDBF01693)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2iog_ligand_3_161.mol2 | 2iog | 0.724138 | -6.97 | C(O[C@@H]1C[C@@H]2[NH2+]CC[C@H]2CC1)C | 12 |
Structure and binding mode of 2iog_ligand_3_161.mol2(FDBF01693)
Important binding residues for 2iog_ligand_3_161.mol2(FDBF01693)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2iog | LEU346 | -1.13 | 0.43 | -0.7 | -0.46 | -1.15 |
| 2iog | ALA350 | -0.48 | -0.50 | -0.98 | 0.14 | -0.84 |
| 2iog | LEU384 | -0.55 | 0.02 | -0.53 | -0.06 | -0.58 |
| 2iog | LEU525 | -2.30 | -0.40 | -2.7 | -0.14 | -2.85 |
