Binding information for 1yt9_ligand_1_13.mol2(FDBF00176)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1yt9_ligand_1_13.mol2 | 1yt9 | 0.571429 | -6.56 | N(=C\c1ccccc1)/O | 9 |
Structure and binding mode of 1yt9_ligand_1_13.mol2(FDBF00176)
Important binding residues for 1yt9_ligand_1_13.mol2(FDBF00176)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1yt9 | ALA28 | -0.94 | -0.38 | -1.32 | 0.22 | -1.10 |
| 1yt9 | ASP30 | 0.17 | -9.70 | -9.53 | 8.48 | -1.06 |
| 1yt9 | VAL32 | -0.54 | -1.05 | -1.59 | 1.26 | -0.33 |
| 1yt9 | ILE47 | -1.32 | -0.30 | -1.62 | 0.11 | -1.51 |
| 1yt9 | LEU76 | -0.50 | -0.37 | -0.87 | 0.48 | -0.38 |
| 1yt9 | ILE84 | -0.41 | 0.01 | -0.4 | -0.03 | -0.43 |
| 1yt9 | ILE50 | -0.41 | 0.03 | -0.38 | -0.11 | -0.50 |
