Binding information for 4gj7_ligand_4_56.mol2(FDBF01193)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4gj7_ligand_4_56.mol2 | 4gj7 | 0.604651 | -7.32 | c1(cc(ccc1)OC)C(=O)NC(C)C | 14 |
Structure and binding mode of 4gj7_ligand_4_56.mol2(FDBF01193)
Important binding residues for 4gj7_ligand_4_56.mol2(FDBF01193)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4gj7 | GLN13 | -0.68 | -0.04 | -0.72 | 0.20 | -0.51 |
| 4gj7 | VAL30 | -0.85 | 0.11 | -0.74 | -0.18 | -0.92 |
| 4gj7 | TYR75 | -1.37 | -0.54 | -1.91 | 0.78 | -1.12 |
| 4gj7 | THR77 | -0.82 | -4.31 | -5.13 | 4.81 | -0.33 |
| 4gj7 | PRO111 | -0.56 | 0.09 | -0.47 | 0.06 | -0.41 |
| 4gj7 | PHE112 | -0.66 | -0.04 | -0.7 | 0.16 | -0.53 |
| 4gj7 | ALA115 | -0.22 | -0.01 | -0.23 | -0.08 | -0.31 |
| 4gj7 | PHE117 | -1.72 | -1.09 | -2.81 | 1.46 | -1.36 |
| 4gj7 | VAL120 | -0.45 | 0.12 | -0.33 | -0.23 | -0.56 |
