Binding information for 4umu_ligand_1_6.mol2(FDBF00161)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4umu_ligand_1_6.mol2 | 4umu | 0.75 | -6.99 | c1ccccc1C[NH3+] | 8 |
Structure and binding mode of 4umu_ligand_1_6.mol2(FDBF00161)
Important binding residues for 4umu_ligand_1_6.mol2(FDBF00161)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4umu | GLU57 | 0.29 | -48.87 | -48.58 | 43.93 | -4.64 |
| 4umu | ILE58 | -0.38 | -0.79 | -1.17 | 0.62 | -0.55 |
| 4umu | LEU61 | -1.64 | 1.18 | -0.46 | -1.53 | -1.99 |
| 4umu | ASP150 | 0.00 | -43.96 | -43.96 | 40.33 | -3.64 |
| 4umu | PHE151 | -1.08 | 0.26 | -0.82 | 0.05 | -0.77 |
