Binding information for 1w6j_ligand_4_480.mol2(FDBF01164)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1w6j_ligand_4_480.mol2 | 1w6j | 1 | -6.04 | C(C[NH2+]C)CC | 6 |
Structure and binding mode of 1w6j_ligand_4_480.mol2(FDBF01164)
Important binding residues for 1w6j_ligand_4_480.mol2(FDBF01164)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1w6j | PHE444 | -1.08 | 0.32 | -0.76 | 0.23 | -0.53 |
| 1w6j | VAL453 | -0.79 | 1.92 | 1.13 | -1.70 | -0.57 |
| 1w6j | ASP455 | -0.43 | -47.03 | -47.46 | 47.14 | -0.32 |
| 1w6j | CYS456 | -0.26 | -19.18 | -19.44 | 19.12 | -0.31 |
| 1w6j | TYR503 | -0.61 | -18.87 | -19.48 | 18.82 | -0.67 |
| 1w6j | CYS533 | -0.26 | -19.20 | -19.46 | 18.92 | -0.54 |
| 1w6j | TRP581 | -1.53 | -2.98 | -4.51 | 2.46 | -2.05 |
