Binding information for 1yw2_ligand_1_1.mol2(FDBF04544)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1yw2_ligand_1_1.mol2 | 1yw2 | 0.571429 | -5.54 | C[N@H+]1CCC(=O)O1 | 7 |
Structure and binding mode of 1yw2_ligand_1_1.mol2(FDBF04544)
Important binding residues for 1yw2_ligand_1_1.mol2(FDBF04544)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1yw2 | VAL1038 | -0.97 | 0.29 | -0.68 | -0.32 | -0.99 |
| 1yw2 | LYS1053 | 0.34 | -10.24 | -9.9 | 8.26 | -1.64 |
| 1yw2 | LEU1167 | -0.72 | -1.27 | -1.99 | 1.35 | -0.63 |
| 1yw2 | GLY1170 | -0.65 | 3.86 | 3.21 | -3.61 | -0.40 |
