Binding information for 1w9u_ligand_1_6.mol2(FDBF00051)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1w9u_ligand_1_6.mol2 | 1w9u | 1 | -6.09 | Cc1c[nH+]c[nH]1 | 6 |
Structure and binding mode of 1w9u_ligand_1_6.mol2(FDBF00051)
Important binding residues for 1w9u_ligand_1_6.mol2(FDBF00051)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1w9u | TYR48 | -1.00 | 0.99 | -0.01 | -0.35 | -0.36 |
| 1w9u | ALA217 | -0.42 | 0.09 | -0.33 | -0.14 | -0.46 |
| 1w9u | MET243 | -1.09 | -0.16 | -1.25 | 0.46 | -0.79 |
| 1w9u | TYR245 | 0.58 | -5.26 | -4.68 | 4.30 | -0.39 |
| 1w9u | TRP384 | -2.01 | 0.12 | -1.89 | 0.62 | -1.27 |
