Binding information for 4fmu_ligand_3_40.mol2(FDBF00073)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4fmu_ligand_3_40.mol2 | 4fmu | 1 | -6.54 | C([NH2+]CCC)C | 6 |
Structure and binding mode of 4fmu_ligand_3_40.mol2(FDBF00073)
Important binding residues for 4fmu_ligand_3_40.mol2(FDBF00073)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4fmu | TYR1579 | -0.75 | -16.29 | -17.04 | 16.30 | -0.74 |
| 4fmu | TYR1604 | -0.41 | -8.39 | -8.8 | 6.17 | -2.62 |
| 4fmu | TYR1605 | -1.49 | -0.22 | -1.71 | 0.31 | -1.40 |
| 4fmu | ARG1625 | -0.50 | 12.32 | 11.82 | -14.62 | -2.79 |
| 4fmu | PHE1626 | -0.81 | -0.09 | -0.9 | 0.33 | -0.57 |
| 4fmu | GLU1661 | -0.01 | -28.04 | -28.05 | 27.69 | -0.36 |
| 4fmu | PHE1664 | -0.41 | -15.80 | -16.21 | 15.80 | -0.41 |
| 4fmu | TYR1666 | -1.36 | 17.13 | 15.77 | -16.88 | -1.11 |
