Binding information for 4djr_ligand_4_174.mol2(FDBF01149)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4djr_ligand_4_174.mol2 | 4djr | 1 | -5.61 | [C@@H](O)(C)CNC(=O)OC | 9 |
Structure and binding mode of 4djr_ligand_4_174.mol2(FDBF01149)
Important binding residues for 4djr_ligand_4_174.mol2(FDBF01149)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4djr | GLY27 | -0.94 | -1.51 | -2.45 | 0.16 | -2.30 |
| 4djr | ALA28 | -1.18 | -0.23 | -1.41 | 0.31 | -1.10 |
| 4djr | GLY49 | -0.53 | -1.14 | -1.67 | 0.88 | -0.79 |
| 4djr | GLY27 | -0.49 | 0.14 | -0.35 | -0.64 | -0.99 |
| 4djr | ALA28 | -0.48 | 0.13 | -0.35 | -0.09 | -0.45 |
| 4djr | ILE50 | -0.86 | -0.36 | -1.22 | 0.17 | -1.05 |
| 4djr | ILE84 | -0.35 | 0.17 | -0.18 | -0.31 | -0.49 |
