Binding information for 2yiu_ligand_4_296.mol2(FDBF00124)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2yiu_ligand_4_296.mol2 | 2yiu | 1 | -6.87 | C(C)(C)CC(C)C | 7 |
Structure and binding mode of 2yiu_ligand_4_296.mol2(FDBF00124)
Important binding residues for 2yiu_ligand_4_296.mol2(FDBF00124)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2yiu | MET140 | -1.41 | -0.03 | -1.44 | 0.38 | -1.07 |
| 2yiu | PHE144 | -0.74 | 0.00 | -0.74 | 0.07 | -0.67 |
| 2yiu | ILE162 | -1.20 | 0.00 | -1.2 | -0.17 | -1.37 |
| 2yiu | LEU165 | -0.46 | -0.00 | -0.46 | -0.02 | -0.49 |
| 2yiu | PHE298 | -2.08 | 0.01 | -2.07 | 0.58 | -1.49 |
| 2yiu | PHE301 | -0.65 | 0.00 | -0.65 | 0.10 | -0.56 |
| 2yiu | MET336 | -0.69 | -0.00 | -0.69 | 0.23 | -0.46 |
