Binding information for 3di6_ligand_1_0.mol2(FDBF00006)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3di6_ligand_1_0.mol2 | 3di6 | 1 | -6.79 | c1cccc(c1)O | 7 |
Structure and binding mode of 3di6_ligand_1_0.mol2(FDBF00006)
Important binding residues for 3di6_ligand_1_0.mol2(FDBF00006)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3di6 | PRO95 | -0.54 | 0.13 | -0.41 | -0.01 | -0.42 |
| 3di6 | LEU100 | -1.00 | 0.18 | -0.82 | -0.25 | -1.08 |
| 3di6 | VAL106 | -0.31 | -0.09 | -0.4 | -0.09 | -0.49 |
| 3di6 | TYR181 | -1.42 | -0.20 | -1.62 | 0.47 | -1.15 |
| 3di6 | TYR188 | -1.56 | -0.39 | -1.95 | 0.85 | -1.10 |
| 3di6 | TRP229 | -1.13 | -0.47 | -1.6 | 1.00 | -0.60 |
| 3di6 | LEU234 | -0.69 | -0.03 | -0.72 | -0.02 | -0.74 |
