Binding information for 4aze_ligand_frag_4.mol2(FDBF07116)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4aze_ligand_frag_4.mol2 | 4aze | 0.804348 | -6.80 | c1cc2c(cc1)OCO2 | 9 |
Structure and binding mode of 4aze_ligand_frag_4.mol2(FDBF07116)
Important binding residues for 4aze_ligand_frag_4.mol2(FDBF07116)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4aze | ILE165 | -0.55 | -0.14 | -0.69 | 0.05 | -0.65 |
| 4aze | VAL173 | -0.71 | -0.13 | -0.84 | -0.13 | -0.97 |
| 4aze | ALA186 | -0.95 | -0.34 | -1.29 | 0.21 | -1.08 |
| 4aze | PHE238 | -1.01 | 0.04 | -0.97 | -0.07 | -1.05 |
| 4aze | MET240 | -0.86 | -0.26 | -1.12 | 0.19 | -0.94 |
| 4aze | LEU241 | -1.98 | -1.35 | -3.33 | 0.97 | -2.35 |
| 4aze | SER242 | -0.39 | -0.59 | -0.98 | 0.65 | -0.32 |
| 4aze | LEU294 | -0.98 | 0.07 | -0.91 | -0.11 | -1.02 |
| 4aze | VAL306 | -0.68 | 0.11 | -0.57 | -0.20 | -0.77 |
