Binding information for 4l7b_ligand_1_1.mol2(FDBF02355)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4l7b_ligand_1_1.mol2 | 4l7b | 0.804598 | -6.58 | C[C@@H]1c2ccccc2CCN1C=O | 13 |
Structure and binding mode of 4l7b_ligand_1_1.mol2(FDBF02355)
Important binding residues for 4l7b_ligand_1_1.mol2(FDBF02355)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4l7b | TYR334 | -0.41 | -0.05 | -0.46 | 0.10 | -0.35 |
| 4l7b | GLY364 | -0.70 | 0.37 | -0.33 | -0.18 | -0.51 |
| 4l7b | ARG415 | -2.42 | -2.83 | -5.25 | 3.05 | -2.19 |
| 4l7b | GLY462 | -0.48 | 0.11 | -0.37 | -0.00 | -0.37 |
| 4l7b | GLY509 | -0.40 | 0.15 | -0.25 | -0.18 | -0.43 |
| 4l7b | ALA556 | -1.48 | -0.31 | -1.79 | 0.02 | -1.77 |
| 4l7b | TYR572 | -0.51 | 0.06 | -0.45 | 0.05 | -0.40 |
| 4l7b | GLY603 | -0.47 | -0.10 | -0.57 | 0.14 | -0.43 |
