Binding information for 4djq_ligand_2_88.mol2(FDBF00906)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4djq_ligand_2_88.mol2 | 4djq | 1 | -5.40 | CCOC(=O)N | 6 |
Structure and binding mode of 4djq_ligand_2_88.mol2(FDBF00906)
Important binding residues for 4djq_ligand_2_88.mol2(FDBF00906)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4djq | GLY27 | -0.46 | -0.76 | -1.22 | 0.91 | -0.32 |
| 4djq | ALA28 | -1.20 | -0.51 | -1.71 | 0.30 | -1.40 |
| 4djq | ILE47 | -0.38 | 0.20 | -0.18 | -0.16 | -0.34 |
| 4djq | GLY49 | -0.36 | -1.05 | -1.41 | 0.85 | -0.56 |
| 4djq | ILE84 | -0.37 | 0.01 | -0.36 | -0.02 | -0.38 |
| 4djq | ILE50 | -0.80 | -0.32 | -1.12 | 0.15 | -0.98 |
