Binding information for 4oyb_ligand_frag_1.mol2(FDBF00005)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4oyb_ligand_frag_1.mol2 | 4oyb | 1 | -6.84 | c1ccccc1 | 6 |
Structure and binding mode of 4oyb_ligand_frag_1.mol2(FDBF00005)
Important binding residues for 4oyb_ligand_frag_1.mol2(FDBF00005)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4oyb | PHE45 | -0.52 | -0.22 | -0.74 | 0.25 | -0.48 |
| 4oyb | LYS95 | -0.75 | -0.84 | -1.59 | 0.71 | -0.88 |
| 4oyb | PHE96 | -0.40 | 0.18 | -0.22 | -0.12 | -0.34 |
| 4oyb | ALA97 | -0.66 | 0.03 | -0.63 | 0.04 | -0.59 |
| 4oyb | ALA100 | -0.60 | -0.17 | -0.77 | 0.17 | -0.60 |
| 4oyb | LEU101 | -0.51 | 0.17 | -0.34 | -0.11 | -0.45 |
| 4oyb | LEU102 | -1.09 | -0.03 | -1.12 | 0.08 | -1.05 |
| 4oyb | PHE336 | -1.21 | 0.13 | -1.08 | 0.26 | -0.81 |
