Binding information for 4oyi_ligand_frag_1.mol2(FDBF00005)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4oyi_ligand_frag_1.mol2 | 4oyi | 1 | -6.86 | c1ccccc1 | 6 |
Structure and binding mode of 4oyi_ligand_frag_1.mol2(FDBF00005)
Important binding residues for 4oyi_ligand_frag_1.mol2(FDBF00005)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4oyi | PHE45 | -0.53 | -0.30 | -0.83 | 0.29 | -0.55 |
| 4oyi | LYS95 | -0.62 | -0.78 | -1.4 | 0.73 | -0.68 |
| 4oyi | PHE96 | -0.44 | 0.19 | -0.25 | -0.12 | -0.38 |
| 4oyi | ALA97 | -0.60 | 0.03 | -0.57 | 0.03 | -0.54 |
| 4oyi | ALA100 | -0.60 | -0.23 | -0.83 | 0.19 | -0.64 |
| 4oyi | LEU101 | -0.52 | 0.15 | -0.37 | -0.11 | -0.48 |
| 4oyi | LEU102 | -1.13 | -0.03 | -1.16 | 0.07 | -1.08 |
| 4oyi | PHE336 | -1.32 | 0.22 | -1.1 | 0.28 | -0.82 |
