Binding information for 3is9_ligand_1_8.mol2(FDBF00101)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3is9_ligand_1_8.mol2 | 3is9 | 1 | -5.55 | CC(=O)OC | 5 |
Structure and binding mode of 3is9_ligand_1_8.mol2(FDBF00101)
Important binding residues for 3is9_ligand_1_8.mol2(FDBF00101)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3is9 | PRO95 | -0.70 | -0.04 | -0.74 | 0.09 | -0.66 |
| 3is9 | LEU100 | -0.99 | -0.05 | -1.04 | 0.00 | -1.04 |
| 3is9 | TYR181 | -1.83 | -0.33 | -2.16 | 0.38 | -1.78 |
| 3is9 | TYR188 | -0.40 | -0.09 | -0.49 | 0.09 | -0.41 |
| 3is9 | TRP229 | -0.51 | -0.17 | -0.68 | 0.14 | -0.53 |
