Binding information for 4hwp_ligand_frag_0.mol2(FDBF00041)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4hwp_ligand_frag_0.mol2 | 4hwp | 1 | -5.74 | CCO | 3 |
Structure and binding mode of 4hwp_ligand_frag_0.mol2(FDBF00041)
Important binding residues for 4hwp_ligand_frag_0.mol2(FDBF00041)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4hwp | CYS334 | -0.20 | 0.25 | 0.05 | -0.84 | -0.79 |
| 4hwp | ASP383 | 1.64 | -9.53 | -7.89 | 5.49 | -2.40 |
| 4hwp | TYR462 | -0.16 | 0.77 | 0.61 | -1.09 | -0.49 |
| 4hwp | THR482 | -0.37 | -0.06 | -0.43 | 0.06 | -0.37 |
| 4hwp | HIS511 | -0.02 | 1.07 | 1.05 | -2.33 | -1.27 |
| 4hwp | ARG512 | -0.68 | 0.63 | -0.05 | -0.38 | -0.44 |
| 4hwp | ALA513 | -0.44 | -0.02 | -0.46 | -0.06 | -0.51 |
