Binding information for 2wap_ligand_1_3.mol2(FDBF00485)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2wap_ligand_1_3.mol2 | 2wap | 0.773196 | -6.16 | O=C1C=CCC=N1 | 7 |
Structure and binding mode of 2wap_ligand_1_3.mol2(FDBF00485)
Important binding residues for 2wap_ligand_1_3.mol2(FDBF00485)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2wap | LEU372 | -0.77 | 0.22 | -0.55 | -0.09 | -0.65 |
| 2wap | GLU373 | -0.27 | -1.88 | -2.15 | 1.85 | -0.31 |
| 2wap | SER376 | -0.47 | 0.02 | -0.45 | -0.15 | -0.60 |
| 2wap | THR377 | -0.99 | 0.36 | -0.63 | -0.21 | -0.85 |
| 2wap | LEU380 | -0.47 | -0.37 | -0.84 | 0.32 | -0.52 |
| 2wap | PHE432 | -1.10 | 0.01 | -1.09 | 0.15 | -0.94 |
| 2wap | VAL491 | -0.82 | 0.30 | -0.52 | -0.36 | -0.88 |
| 2wap | MET495 | -0.90 | 0.13 | -0.77 | -0.08 | -0.85 |
