Binding information for 4gj7_ligand_4_20.mol2(FDBF01194)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4gj7_ligand_4_20.mol2 | 4gj7 | 0.550562 | -6.58 | c1(cc(ccc1)OC)C(=O)NC | 12 |
Structure and binding mode of 4gj7_ligand_4_20.mol2(FDBF01194)
Important binding residues for 4gj7_ligand_4_20.mol2(FDBF01194)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4gj7 | GLN13 | -0.67 | -0.03 | -0.7 | 0.17 | -0.53 |
| 4gj7 | VAL30 | -0.35 | 0.09 | -0.26 | -0.16 | -0.42 |
| 4gj7 | TYR75 | -1.00 | -0.45 | -1.45 | 0.67 | -0.77 |
| 4gj7 | THR77 | -0.77 | -4.52 | -5.29 | 4.92 | -0.37 |
| 4gj7 | PRO111 | -0.54 | 0.10 | -0.44 | 0.04 | -0.39 |
| 4gj7 | PHE112 | -0.39 | -0.06 | -0.45 | 0.13 | -0.33 |
| 4gj7 | PHE117 | -1.21 | -0.97 | -2.18 | 1.20 | -0.99 |
