Binding information for 1yt7_ligand_3_143.mol2(FDBF05618)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1yt7_ligand_3_143.mol2 | 1yt7 | 0.727273 | -5.55 | CNC(=O)OCC | 7 |
Structure and binding mode of 1yt7_ligand_3_143.mol2(FDBF05618)
Important binding residues for 1yt7_ligand_3_143.mol2(FDBF05618)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1yt7 | TRP26 | -0.80 | -1.29 | -2.09 | 1.09 | -1.00 |
| 1yt7 | GLY65 | -0.68 | -1.99 | -2.67 | 1.06 | -1.61 |
| 1yt7 | GLY66 | -0.67 | -1.19 | -1.86 | 0.90 | -0.96 |
| 1yt7 | TYR67 | -0.69 | 0.22 | -0.47 | 0.03 | -0.44 |
| 1yt7 | ASN161 | -0.53 | -2.94 | -3.47 | 2.24 | -1.22 |
| 1yt7 | HIS162 | -0.75 | -0.33 | -1.08 | 0.52 | -0.56 |
| 1yt7 | ALA163 | -0.32 | -0.08 | -0.4 | 0.07 | -0.34 |
