Binding information for 4tyo_ligand_frag_2.mol2(FDBF00565)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4tyo_ligand_frag_2.mol2 | 4tyo | 0.392157 | -6.57 | c1[nH+]c2ccc(F)cc2[nH]1 | 10 |
Structure and binding mode of 4tyo_ligand_frag_2.mol2(FDBF00565)
Important binding residues for 4tyo_ligand_frag_2.mol2(FDBF00565)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4tyo | LEU61 | -0.70 | -0.55 | -1.25 | 0.73 | -0.52 |
| 4tyo | CYS113 | -0.49 | -1.04 | -1.53 | 0.13 | -1.39 |
| 4tyo | LEU122 | -0.62 | 0.05 | -0.57 | -0.01 | -0.58 |
| 4tyo | MET130 | -0.90 | -0.28 | -1.18 | 0.38 | -0.80 |
| 4tyo | GLN131 | -0.78 | -0.41 | -1.19 | 0.78 | -0.41 |
| 4tyo | PHE134 | -1.30 | -0.61 | -1.91 | 0.84 | -1.07 |
| 4tyo | THR152 | -0.54 | 0.13 | -0.41 | -0.11 | -0.52 |
| 4tyo | HIS157 | -1.06 | -1.05 | -2.11 | 1.62 | -0.49 |
