Binding information for 4umu_ligand_3_27.mol2(FDBF01715)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4umu_ligand_3_27.mol2 | 4umu | 0.8 | -7.05 | O(c1ccc(cc1)C[NH3+])C | 10 |
Structure and binding mode of 4umu_ligand_3_27.mol2(FDBF01715)
Important binding residues for 4umu_ligand_3_27.mol2(FDBF01715)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4umu | GLU57 | 0.21 | -48.11 | -47.9 | 43.44 | -4.46 |
| 4umu | ILE58 | -0.41 | -0.71 | -1.12 | 0.55 | -0.57 |
| 4umu | LEU61 | -1.79 | 1.21 | -0.58 | -1.54 | -2.12 |
| 4umu | LEU86 | -0.51 | 0.70 | 0.19 | -0.68 | -0.48 |
| 4umu | ILE149 | -1.06 | -0.69 | -1.75 | 0.58 | -1.18 |
| 4umu | ASP150 | -0.53 | -43.81 | -44.34 | 40.45 | -3.90 |
| 4umu | PHE151 | -1.44 | 0.21 | -1.23 | 0.05 | -1.19 |
