Binding information for 4gj7_ligand_4_54.mol2(FDBF03586)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4gj7_ligand_4_54.mol2 | 4gj7 | 0.803279 | -7.30 | c1(cc(c(cc1)OC)O)C(=O)NC(C)C | 15 |
Structure and binding mode of 4gj7_ligand_4_54.mol2(FDBF03586)
Important binding residues for 4gj7_ligand_4_54.mol2(FDBF03586)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4gj7 | GLN13 | -0.86 | -0.45 | -1.31 | 0.38 | -0.92 |
| 4gj7 | VAL30 | -0.74 | 0.09 | -0.65 | -0.17 | -0.82 |
| 4gj7 | TYR75 | -1.37 | -0.53 | -1.9 | 0.78 | -1.12 |
| 4gj7 | THR77 | -0.85 | -4.34 | -5.19 | 4.83 | -0.36 |
| 4gj7 | PRO111 | -0.96 | -0.33 | -1.29 | 0.48 | -0.82 |
| 4gj7 | PHE112 | -0.78 | -0.05 | -0.83 | 0.18 | -0.65 |
| 4gj7 | ALA115 | -0.70 | -0.31 | -1.01 | 0.10 | -0.91 |
| 4gj7 | PHE117 | -1.91 | -1.49 | -3.4 | 1.84 | -1.56 |
| 4gj7 | VAL120 | -0.45 | 0.12 | -0.33 | -0.23 | -0.56 |
| 4gj7 | ALA218 | -0.32 | -0.40 | -0.72 | 0.41 | -0.31 |
