Binding information for 4djq_ligand_3_357.mol2(FDBF05618)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4djq_ligand_3_357.mol2 | 4djq | 0.727273 | -5.52 | CCOC(=O)NC | 7 |
Structure and binding mode of 4djq_ligand_3_357.mol2(FDBF05618)
Important binding residues for 4djq_ligand_3_357.mol2(FDBF05618)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4djq | GLY27 | -0.67 | -0.83 | -1.5 | 0.98 | -0.51 |
| 4djq | ALA28 | -1.30 | -0.50 | -1.8 | 0.32 | -1.48 |
| 4djq | ILE47 | -0.39 | 0.20 | -0.19 | -0.16 | -0.35 |
| 4djq | GLY49 | -0.40 | -1.04 | -1.44 | 0.84 | -0.60 |
| 4djq | ILE84 | -0.40 | -0.01 | -0.41 | -0.00 | -0.42 |
| 4djq | ILE50 | -0.84 | -0.36 | -1.2 | 0.18 | -1.03 |
