Binding information for 5a14_ligand_1_0.mol2(FDBF00869)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5a14_ligand_1_0.mol2 | 5a14 | 1 | -7.33 | c1cc(ccc1)NC(=O)N | 10 |
Structure and binding mode of 5a14_ligand_1_0.mol2(FDBF00869)
Important binding residues for 5a14_ligand_1_0.mol2(FDBF00869)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5a14 | VAL18 | -0.65 | 0.08 | -0.57 | -0.15 | -0.72 |
| 5a14 | LYS33 | -1.00 | 4.05 | 3.05 | -3.44 | -0.40 |
| 5a14 | GLU51 | -0.17 | -12.57 | -12.74 | 11.73 | -1.02 |
| 5a14 | LEU55 | -0.69 | -0.11 | -0.8 | 0.19 | -0.61 |
| 5a14 | VAL64 | -0.75 | -0.51 | -1.26 | 0.18 | -1.07 |
| 5a14 | PHE80 | -1.39 | 0.42 | -0.97 | 0.18 | -0.78 |
| 5a14 | ALA144 | -0.59 | -2.07 | -2.66 | 0.87 | -1.79 |
| 5a14 | ASP145 | -0.76 | -1.77 | -2.53 | 0.70 | -1.83 |
| 5a14 | PHE146 | -1.10 | -0.33 | -1.43 | 0.61 | -0.82 |
| 5a14 | PHE152 | -0.39 | -0.21 | -0.6 | 0.26 | -0.34 |
