Binding information for 1mu8_ligand_3_0.mol2(FDBF00591)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1mu8_ligand_3_0.mol2 | 1mu8 | 0.661765 | -6.07 | C(F)(F)(c1ncccc1)C[NH3+] | 11 |
Structure and binding mode of 1mu8_ligand_3_0.mol2(FDBF00591)
Important binding residues for 1mu8_ligand_3_0.mol2(FDBF00591)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1mu8 | LEU99 | -0.75 | 0.00 | -0.75 | -0.11 | -0.86 |
| 1mu8 | ASP100 | -0.03 | -27.00 | -27.03 | 26.70 | -0.33 |
| 1mu8 | GLU146 | -0.01 | -27.25 | -27.26 | 26.93 | -0.32 |
| 1mu8 | ILE174 | -1.25 | 1.08 | -0.17 | -1.14 | -1.32 |
| 1mu8 | TRP215 | -1.49 | 1.60 | 0.11 | -1.17 | -1.06 |
| 1mu8 | GLY216 | -0.53 | -7.29 | -7.82 | 5.22 | -2.61 |
| 1mu8 | GLU217 | -0.57 | -43.66 | -44.23 | 42.94 | -1.28 |
