Binding information for 2woa_ligand.mol2(FDBF02114)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2woa_ligand.mol2 | 2woa | 0.47191 | -9.10 | O[C@H](CC(=O)O)CCc1cc2Cc3ccccc3c2cc1 | 22 |
Structure and binding mode of 2woa_ligand.mol2(FDBF02114)
Important binding residues for 2woa_ligand.mol2(FDBF02114)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2woa | ILE180 | -0.98 | -2.43 | -3.41 | 1.42 | -1.99 |
| 2woa | LEU181 | -1.25 | -2.48 | -3.73 | 1.78 | -1.95 |
| 2woa | HIS183 | -0.48 | -1.42 | -1.9 | 1.49 | -0.42 |
| 2woa | THR215 | -1.50 | 1.27 | -0.23 | -1.11 | -1.34 |
| 2woa | VAL217 | -0.18 | -0.01 | -0.19 | -0.32 | -0.51 |
| 2woa | HIS222 | -0.64 | 14.37 | 13.73 | -14.20 | -0.46 |
| 2woa | ALA234 | -0.47 | 0.02 | -0.45 | 0.02 | -0.43 |
| 2woa | VAL235 | -1.99 | 1.52 | -0.47 | -0.50 | -0.97 |
| 2woa | THR239 | -1.38 | 0.41 | -0.97 | 0.09 | -0.88 |
| 2woa | TYR240 | -2.25 | -1.57 | -3.82 | 0.96 | -2.87 |
