Binding information for 4djq_ligand_4_937.mol2(FDBF01149)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4djq_ligand_4_937.mol2 | 4djq | 1 | -5.64 | COC(=O)NC[C@H](O)C | 9 |
Structure and binding mode of 4djq_ligand_4_937.mol2(FDBF01149)
Important binding residues for 4djq_ligand_4_937.mol2(FDBF01149)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4djq | GLY27 | -1.02 | -1.37 | -2.39 | 0.04 | -2.35 |
| 4djq | ALA28 | -1.38 | -0.31 | -1.69 | 0.33 | -1.36 |
| 4djq | GLY49 | -0.39 | -0.95 | -1.34 | 0.75 | -0.59 |
| 4djq | ILE84 | -0.47 | -0.07 | -0.54 | -0.05 | -0.59 |
| 4djq | GLY27 | -0.50 | 0.12 | -0.38 | -0.68 | -1.06 |
| 4djq | ALA28 | -0.50 | 0.14 | -0.36 | -0.12 | -0.47 |
| 4djq | ILE50 | -0.76 | -0.38 | -1.14 | 0.19 | -0.95 |
| 4djq | ILE84 | -0.37 | 0.17 | -0.2 | -0.31 | -0.51 |
