Binding information for 4hwr_ligand_frag_2.mol2(FDBF00041)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4hwr_ligand_frag_2.mol2 | 4hwr | 1 | -5.72 | C(O)C | 3 |
Structure and binding mode of 4hwr_ligand_frag_2.mol2(FDBF00041)
Important binding residues for 4hwr_ligand_frag_2.mol2(FDBF00041)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4hwr | CYS334 | -0.18 | 0.24 | 0.06 | -0.81 | -0.75 |
| 4hwr | ASP383 | 2.14 | -9.96 | -7.82 | 4.99 | -2.83 |
| 4hwr | TYR462 | -0.13 | 0.69 | 0.56 | -0.88 | -0.31 |
| 4hwr | THR482 | -0.38 | -0.04 | -0.42 | 0.06 | -0.36 |
| 4hwr | HIS511 | -0.39 | 1.06 | 0.67 | -2.28 | -1.61 |
| 4hwr | ARG512 | -0.64 | 0.62 | -0.02 | -0.34 | -0.35 |
| 4hwr | ALA513 | -0.44 | -0.02 | -0.46 | -0.03 | -0.50 |
