Binding information for 4h4e_ligand_2_12.mol2(FDBF05813)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4h4e_ligand_2_12.mol2 | 4h4e | 0.666667 | -5.81 | C(=C\C)\CO | 5 |
Structure and binding mode of 4h4e_ligand_2_12.mol2(FDBF05813)
Important binding residues for 4h4e_ligand_2_12.mol2(FDBF05813)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4h4e | VAL15 | -0.56 | -0.11 | -0.67 | -0.01 | -0.68 |
| 4h4e | VAL40 | -0.36 | 0.09 | -0.27 | -0.23 | -0.50 |
| 4h4e | HIS74 | -0.88 | 0.20 | -0.68 | -0.12 | -0.80 |
| 4h4e | ASN227 | -0.20 | -1.36 | -1.56 | 0.68 | -0.88 |
| 4h4e | ALA268 | -0.47 | -0.57 | -1.04 | 0.27 | -0.77 |
