Binding information for 4ty6_ligand_4_56.mol2(FDBF04191)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ty6_ligand_4_56.mol2 | 4ty6 | 0.786408 | -6.86 | c1cc(ccc1)c1[nH+]c([C@H](C)NC=O)[nH]c1 | 16 |
Structure and binding mode of 4ty6_ligand_4_56.mol2(FDBF04191)
Important binding residues for 4ty6_ligand_4_56.mol2(FDBF04191)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ty6 | LEU41 | -0.74 | -1.09 | -1.83 | 1.33 | -0.50 |
| 4ty6 | ILE151 | -0.98 | -0.04 | -1.02 | -0.02 | -1.03 |
| 4ty6 | LYS192 | -2.57 | -5.07 | -7.64 | 4.16 | -3.48 |
| 4ty6 | GLY193 | -1.51 | -2.11 | -3.62 | 1.68 | -1.94 |
| 4ty6 | ASP194 | -0.52 | 1.34 | 0.82 | -1.70 | -0.88 |
| 4ty6 | SER195 | -0.91 | -2.11 | -3.02 | 1.95 | -1.08 |
