Binding information for 1hfs_ligand_4_2311.mol2(FDBF01734)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1hfs_ligand_4_2311.mol2 | 1hfs | 0.754386 | -6.96 | C[C@H](NC=O)C(=O)Nc1ccccc1 | 14 |
Structure and binding mode of 1hfs_ligand_4_2311.mol2(FDBF01734)
Important binding residues for 1hfs_ligand_4_2311.mol2(FDBF01734)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1hfs | ASN162 | -0.92 | -2.60 | -3.52 | 1.62 | -1.90 |
| 1hfs | VAL163 | -0.97 | -1.87 | -2.84 | 0.67 | -2.17 |
| 1hfs | LEU164 | -2.06 | -2.98 | -5.04 | 1.16 | -3.88 |
| 1hfs | PRO221 | -0.61 | -2.15 | -2.76 | 2.07 | -0.69 |
| 1hfs | LEU222 | -1.01 | -1.55 | -2.56 | 0.94 | -1.62 |
| 1hfs | TYR223 | -1.74 | -2.07 | -3.81 | 1.10 | -2.70 |
