Binding information for 4gj7_ligand_5_79.mol2(FDBF01194)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4gj7_ligand_5_79.mol2 | 4gj7 | 0.595506 | -6.90 | c1(cc(ccc1)OCC)C(=O)NC | 13 |
Structure and binding mode of 4gj7_ligand_5_79.mol2(FDBF01194)
Important binding residues for 4gj7_ligand_5_79.mol2(FDBF01194)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4gj7 | GLN13 | -1.12 | -0.06 | -1.18 | 0.29 | -0.89 |
| 4gj7 | VAL30 | -0.64 | 0.11 | -0.53 | -0.19 | -0.73 |
| 4gj7 | TYR75 | -1.00 | -0.45 | -1.45 | 0.68 | -0.77 |
| 4gj7 | THR77 | -0.77 | -4.52 | -5.29 | 4.92 | -0.37 |
| 4gj7 | PRO111 | -0.54 | 0.10 | -0.44 | 0.04 | -0.40 |
| 4gj7 | PHE112 | -0.39 | -0.06 | -0.45 | 0.13 | -0.33 |
| 4gj7 | ALA115 | -0.22 | -0.03 | -0.25 | -0.06 | -0.31 |
| 4gj7 | PHE117 | -1.51 | -0.98 | -2.49 | 1.30 | -1.19 |
