Binding information for 3is9_ligand_1_1.mol2(FDBF03203)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3is9_ligand_1_1.mol2 | 3is9 | 1 | -6.53 | O(C)c1c(cccc1)C#N | 10 |
Structure and binding mode of 3is9_ligand_1_1.mol2(FDBF03203)
Important binding residues for 3is9_ligand_1_1.mol2(FDBF03203)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3is9 | VAL108 | -0.47 | -0.08 | -0.55 | 0.04 | -0.51 |
| 3is9 | TYR188 | -1.21 | -0.25 | -1.46 | 0.54 | -0.92 |
| 3is9 | PHE227 | -2.30 | 0.25 | -2.05 | 0.28 | -1.78 |
| 3is9 | TRP229 | -0.62 | -1.09 | -1.71 | 1.13 | -0.58 |
| 3is9 | LEU234 | -0.54 | -0.01 | -0.55 | -0.04 | -0.59 |
