Binding information for 4euo_ligand_1_1.mol2(FDBF00047)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4euo_ligand_1_1.mol2 | 4euo | 1 | -6.32 | CCC(=O)O | 5 |
Structure and binding mode of 4euo_ligand_1_1.mol2(FDBF00047)
Important binding residues for 4euo_ligand_1_1.mol2(FDBF00047)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4euo | SER29 | -0.06 | -18.36 | -18.42 | 18.11 | -0.31 |
| 4euo | TRP30 | -1.15 | 0.14 | -1.01 | 0.31 | -0.70 |
| 4euo | THR34 | 0.17 | -11.45 | -11.28 | 8.93 | -2.35 |
| 4euo | GLY203 | -0.03 | -19.85 | -19.88 | 19.54 | -0.34 |
| 4euo | VAL221 | -0.02 | -16.75 | -16.77 | 16.44 | -0.33 |
| 4euo | TRP222 | -1.64 | 1.15 | -0.49 | 0.17 | -0.33 |
| 4euo | GLY224 | -0.09 | -2.03 | -2.12 | 1.64 | -0.49 |
| 4euo | ARG225 | 0.08 | -55.22 | -55.14 | 42.29 | -12.85 |
| 4euo | TYR284 | 0.35 | 5.31 | 5.66 | -7.10 | -1.44 |
