Binding information for 3hwx_ligand_2_7.mol2(FDBF00111)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hwx_ligand_2_7.mol2 | 3hwx | 1 | -6.17 | C[n+]1csc(c1C)C | 8 |
Structure and binding mode of 3hwx_ligand_2_7.mol2(FDBF00111)
Important binding residues for 3hwx_ligand_2_7.mol2(FDBF00111)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hwx | SER391 | -0.68 | 1.12 | 0.44 | -1.46 | -1.01 |
| 3hwx | ILE418 | -1.25 | 1.02 | -0.23 | -1.16 | -1.39 |
| 3hwx | ASP442 | -0.03 | -15.66 | -15.69 | 15.30 | -0.39 |
| 3hwx | LEU443 | -0.63 | 1.16 | 0.53 | -0.84 | -0.32 |
| 3hwx | ILE474 | -0.74 | 1.90 | 1.16 | -1.62 | -0.46 |
| 3hwx | PHE475 | -1.34 | 1.12 | -0.22 | -1.13 | -1.34 |
