Binding information for 2yiu_ligand_3_130.mol2(FDBF00081)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2yiu_ligand_3_130.mol2 | 2yiu | 1 | -6.61 | C(C)(C)CCC | 6 |
Structure and binding mode of 2yiu_ligand_3_130.mol2(FDBF00081)
Important binding residues for 2yiu_ligand_3_130.mol2(FDBF00081)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2yiu | MET140 | -1.24 | -0.03 | -1.27 | 0.37 | -0.90 |
| 2yiu | PHE144 | -0.68 | 0.01 | -0.67 | 0.05 | -0.63 |
| 2yiu | ILE162 | -1.08 | 0.00 | -1.08 | -0.16 | -1.24 |
| 2yiu | LEU165 | -0.40 | 0.00 | -0.4 | -0.02 | -0.41 |
| 2yiu | PHE298 | -2.05 | 0.01 | -2.04 | 0.54 | -1.50 |
| 2yiu | PHE301 | -0.65 | 0.00 | -0.65 | 0.09 | -0.55 |
| 2yiu | MET336 | -0.66 | 0.03 | -0.63 | 0.19 | -0.44 |
