Binding information for 4fmu_ligand_3_46.mol2(FDBF00073)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4fmu_ligand_3_46.mol2 | 4fmu | 1 | -6.50 | C([NH2+]CCC)C | 6 |
Structure and binding mode of 4fmu_ligand_3_46.mol2(FDBF00073)
Important binding residues for 4fmu_ligand_3_46.mol2(FDBF00073)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4fmu | TYR1579 | -0.73 | -16.26 | -16.99 | 16.30 | -0.69 |
| 4fmu | TYR1604 | -0.58 | -8.10 | -8.68 | 6.37 | -2.31 |
| 4fmu | TYR1605 | -1.46 | -0.34 | -1.8 | 0.43 | -1.37 |
| 4fmu | ARG1625 | -0.29 | 12.02 | 11.73 | -14.52 | -2.79 |
| 4fmu | PHE1626 | -0.44 | -0.08 | -0.52 | 0.10 | -0.42 |
| 4fmu | MET1627 | -0.66 | -4.95 | -5.61 | 5.24 | -0.36 |
| 4fmu | GLU1661 | -0.01 | -27.64 | -27.65 | 27.30 | -0.35 |
| 4fmu | PHE1664 | -0.42 | -15.88 | -16.3 | 15.91 | -0.39 |
| 4fmu | TYR1666 | -1.59 | 17.36 | 15.77 | -17.04 | -1.27 |
