Binding information for 4djp_ligand_4_65.mol2(FDBF01149)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4djp_ligand_4_65.mol2 | 4djp | 1 | -5.60 | C(NC(=O)OC)[C@H](O)C | 9 |
Structure and binding mode of 4djp_ligand_4_65.mol2(FDBF01149)
Important binding residues for 4djp_ligand_4_65.mol2(FDBF01149)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4djp | GLY27 | -0.99 | -1.28 | -2.27 | -0.02 | -2.29 |
| 4djp | ALA28 | -1.02 | -0.24 | -1.26 | 0.35 | -0.92 |
| 4djp | GLY49 | -0.66 | -1.47 | -2.13 | 1.04 | -1.09 |
| 4djp | ILE50 | -0.36 | -0.49 | -0.85 | 0.50 | -0.34 |
| 4djp | ILE84 | -0.22 | -0.05 | -0.27 | -0.06 | -0.33 |
| 4djp | GLY27 | -0.50 | 0.12 | -0.38 | -0.63 | -1.01 |
| 4djp | ALA28 | -0.51 | 0.14 | -0.37 | -0.10 | -0.47 |
| 4djp | ILE50 | -0.98 | -0.26 | -1.24 | 0.07 | -1.17 |
| 4djp | ILE84 | -0.37 | 0.17 | -0.2 | -0.31 | -0.52 |
