Binding information for 4h4d_ligand_2_12.mol2(FDBF05813)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4h4d_ligand_2_12.mol2 | 4h4d | 0.666667 | -5.78 | C(/C=C\C)O | 5 |
Structure and binding mode of 4h4d_ligand_2_12.mol2(FDBF05813)
Important binding residues for 4h4d_ligand_2_12.mol2(FDBF05813)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4h4d | VAL15 | -0.57 | 0.09 | -0.48 | -0.18 | -0.65 |
| 4h4d | VAL40 | -0.34 | 0.03 | -0.31 | -0.12 | -0.43 |
| 4h4d | ALA73 | -0.56 | 0.05 | -0.51 | 0.15 | -0.36 |
| 4h4d | HIS74 | -0.95 | -0.71 | -1.66 | 0.71 | -0.95 |
| 4h4d | THR168 | -0.31 | 0.02 | -0.29 | -0.02 | -0.31 |
| 4h4d | ASN227 | -0.21 | -1.71 | -1.92 | 1.28 | -0.64 |
| 4h4d | ALA268 | -0.45 | -0.07 | -0.52 | 0.13 | -0.39 |
