Binding information for 3is9_ligand_3_83.mol2(FDBF00104)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3is9_ligand_3_83.mol2 | 3is9 | 1 | -6.01 | C(CC(=O)OC)C | 7 |
Structure and binding mode of 3is9_ligand_3_83.mol2(FDBF00104)
Important binding residues for 3is9_ligand_3_83.mol2(FDBF00104)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3is9 | PRO95 | -0.88 | -0.07 | -0.95 | 0.16 | -0.79 |
| 3is9 | LEU100 | -1.23 | -0.06 | -1.29 | 0.01 | -1.28 |
| 3is9 | TYR181 | -1.95 | -0.29 | -2.24 | 0.53 | -1.70 |
| 3is9 | TYR188 | -1.06 | -0.15 | -1.21 | 0.28 | -0.92 |
| 3is9 | TRP229 | -1.32 | -0.18 | -1.5 | 0.56 | -0.94 |
| 3is9 | LEU234 | -0.30 | -0.03 | -0.33 | 0.00 | -0.33 |
