Binding information for 4fmu_ligand_3_22.mol2(FDBF00069)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4fmu_ligand_3_22.mol2 | 4fmu | 1 | -5.98 | C([NH2+]C)CC | 5 |
Structure and binding mode of 4fmu_ligand_3_22.mol2(FDBF00069)
Important binding residues for 4fmu_ligand_3_22.mol2(FDBF00069)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4fmu | TYR1579 | -0.20 | -15.88 | -16.08 | 15.59 | -0.49 |
| 4fmu | TYR1604 | -0.20 | -8.74 | -8.94 | 6.41 | -2.52 |
| 4fmu | TYR1605 | -1.37 | -0.33 | -1.7 | 0.41 | -1.29 |
| 4fmu | ARG1625 | -0.20 | 12.19 | 11.99 | -14.61 | -2.62 |
| 4fmu | PHE1626 | -0.85 | -0.14 | -0.99 | 0.57 | -0.42 |
| 4fmu | GLU1661 | -0.02 | -28.23 | -28.25 | 27.89 | -0.35 |
| 4fmu | PHE1664 | -0.14 | -15.64 | -15.78 | 15.47 | -0.31 |
| 4fmu | TYR1666 | -0.61 | 16.75 | 16.14 | -16.60 | -0.46 |
