Binding information for 4hwo_ligand_frag_2.mol2(FDBF00041)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4hwo_ligand_frag_2.mol2 | 4hwo | 1 | -5.71 | C(O)C | 3 |
Structure and binding mode of 4hwo_ligand_frag_2.mol2(FDBF00041)
Important binding residues for 4hwo_ligand_frag_2.mol2(FDBF00041)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4hwo | CYS334 | -0.20 | 0.24 | 0.04 | -0.82 | -0.78 |
| 4hwo | ASP383 | 1.56 | -9.63 | -8.07 | 5.45 | -2.62 |
| 4hwo | TYR462 | -0.15 | 0.80 | 0.65 | -1.11 | -0.46 |
| 4hwo | THR482 | -0.38 | -0.06 | -0.44 | 0.04 | -0.40 |
| 4hwo | HIS511 | -0.02 | 1.15 | 1.13 | -2.33 | -1.20 |
| 4hwo | ARG512 | -0.68 | 0.69 | 0.0099999999999999 | -0.38 | -0.37 |
| 4hwo | ALA513 | -0.45 | -0.03 | -0.48 | -0.07 | -0.55 |
