Binding information for 2iog_ligand_3_155.mol2(FDBF04486)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2iog_ligand_3_155.mol2 | 2iog | 0.5 | -8.29 | CO[C@@H]1C[C@@H]2[NH2+][C@@H](c3ccccc3)C[C@H]2CC1 | 17 |
Structure and binding mode of 2iog_ligand_3_155.mol2(FDBF04486)
Important binding residues for 2iog_ligand_3_155.mol2(FDBF04486)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2iog | MET343 | -0.74 | 0.15 | -0.59 | 0.11 | -0.48 |
| 2iog | LEU346 | -1.22 | 0.35 | -0.87 | -0.40 | -1.27 |
| 2iog | ALA350 | -0.40 | -0.49 | -0.89 | 0.11 | -0.78 |
| 2iog | LEU384 | -0.56 | 0.02 | -0.54 | -0.06 | -0.59 |
| 2iog | VAL418 | -0.65 | 0.07 | -0.58 | -0.15 | -0.73 |
| 2iog | MET421 | -1.24 | 0.19 | -1.05 | -0.08 | -1.13 |
| 2iog | ILE424 | -0.48 | 0.09 | -0.39 | -0.17 | -0.56 |
| 2iog | HIS524 | -1.54 | -0.53 | -2.07 | 0.53 | -1.54 |
| 2iog | LEU525 | -2.43 | -0.32 | -2.75 | -0.15 | -2.90 |
