Binding information for 3ixk_ligand_4_3871.mol2(FDBF00039)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ixk_ligand_4_3871.mol2 | 3ixk | 1 | -6.63 | CNC(=O)[C@H](C(C)C)NC=O | 11 |
Structure and binding mode of 3ixk_ligand_4_3871.mol2(FDBF00039)
Important binding residues for 3ixk_ligand_4_3871.mol2(FDBF00039)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ixk | GLY82 | -0.34 | -2.52 | -2.86 | 1.98 | -0.88 |
| 3ixk | VAL117 | -0.38 | 0.36 | -0.02 | -0.32 | -0.34 |
| 3ixk | PRO118 | -1.29 | -2.93 | -4.22 | 2.23 | -1.98 |
| 3ixk | TYR119 | -2.06 | -2.30 | -4.36 | 1.78 | -2.58 |
| 3ixk | THR120 | -0.71 | -2.04 | -2.75 | 2.10 | -0.64 |
| 3ixk | ILE174 | -0.72 | -0.33 | -1.05 | 0.74 | -0.31 |
