Binding information for 3f7i_ligand_1_0.mol2(FDBF01380)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3f7i_ligand_1_0.mol2 | 3f7i | 1 | -6.42 | c1(cccc2ccccc12)C(=O)N | 13 |
Structure and binding mode of 3f7i_ligand_1_0.mol2(FDBF01380)
Important binding residues for 3f7i_ligand_1_0.mol2(FDBF01380)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3f7i | LYS121 | -2.07 | -2.91 | -4.98 | 3.15 | -1.83 |
| 3f7i | VAL122 | -0.45 | -0.70 | -1.15 | 0.54 | -0.61 |
| 3f7i | GLY130 | -1.05 | -1.07 | -2.12 | 1.48 | -0.64 |
| 3f7i | LEU131 | -0.86 | -0.19 | -1.05 | 0.48 | -0.57 |
| 3f7i | GLN132 | -1.33 | -5.17 | -6.5 | 3.46 | -3.04 |
