Binding information for 3d1y_ligand_1_0.mol2(FDBF02775)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3d1y_ligand_1_0.mol2 | 3d1y | 1 | -6.56 | n1c(ccc2ccccc12)C(=O)N | 13 |
Structure and binding mode of 3d1y_ligand_1_0.mol2(FDBF02775)
Important binding residues for 3d1y_ligand_1_0.mol2(FDBF02775)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3d1y | ALA28 | -0.51 | -1.60 | -2.11 | 0.74 | -1.37 |
| 3d1y | ASP29 | -1.13 | 1.19 | 0.06 | -1.30 | -1.24 |
| 3d1y | GLY49 | -0.69 | -0.27 | -0.96 | 0.38 | -0.58 |
| 3d1y | PHE53 | -0.38 | -0.06 | -0.44 | 0.06 | -0.38 |
| 3d1y | PRO181 | -1.18 | -0.20 | -1.38 | 0.06 | -1.31 |
| 3d1y | VAL182 | -0.67 | 0.02 | -0.65 | -0.03 | -0.67 |
