Binding information for 2liq_ligand_2_28.mol2(FDBF01766)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2liq_ligand_2_28.mol2 | 2liq | 0.666667 | -5.75 | C(O)[C@@H]1CC[C@@H](NC(=O)C)CO1 | 12 |
Structure and binding mode of 2liq_ligand_2_28.mol2(FDBF01766)
Important binding residues for 2liq_ligand_2_28.mol2(FDBF01766)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2liq | ASN102 | -0.81 | -2.40 | -3.21 | 2.55 | -0.66 |
| 2liq | TYR103 | -1.78 | -0.74 | -2.52 | 1.06 | -1.45 |
| 2liq | VAL104 | -0.84 | -0.10 | -0.94 | 0.16 | -0.79 |
