Binding information for 4fe6_ligand_frag_0.mol2(FDBF04099)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4fe6_ligand_frag_0.mol2 | 4fe6 | 0.859649 | -7.11 | O=C1Nc2c(/C/1=C(/NC)\C)cccc2 | 14 |
Structure and binding mode of 4fe6_ligand_frag_0.mol2(FDBF04099)
Important binding residues for 4fe6_ligand_frag_0.mol2(FDBF04099)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4fe6 | ALA28 | -1.28 | -0.75 | -2.03 | 0.59 | -1.44 |
| 4fe6 | VAL32 | -0.81 | -0.13 | -0.94 | 0.04 | -0.90 |
| 4fe6 | ILE47 | -1.95 | -0.01 | -1.96 | -0.14 | -2.10 |
