Binding information for 4wx4_ligand_1_0.mol2(FDBF03061)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4wx4_ligand_1_0.mol2 | 4wx4 | 0.933333 | -5.89 | c1(ccncn1)C | 7 |
Structure and binding mode of 4wx4_ligand_1_0.mol2(FDBF03061)
Important binding residues for 4wx4_ligand_1_0.mol2(FDBF03061)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4wx4 | GLY2 | -0.83 | -0.59 | -1.42 | 0.46 | -0.96 |
| 4wx4 | VAL53 | -1.22 | 0.14 | -1.08 | 0.53 | -0.55 |
| 4wx4 | HIS54 | -1.02 | -0.60 | -1.62 | 0.32 | -1.30 |
| 4wx4 | TRP55 | -1.17 | -0.16 | -1.33 | 0.25 | -1.08 |
| 4wx4 | ALA120 | -0.79 | -0.32 | -1.11 | 0.13 | -0.98 |
| 4wx4 | MET201 | -0.53 | -0.02 | -0.55 | 0.04 | -0.51 |
