Binding information for 5a14_ligand_2_16.mol2(FDBF00872)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5a14_ligand_2_16.mol2 | 5a14 | 0.813559 | -7.64 | C(F)(F)(F)c1cccc(c1)NC(=O)N | 14 |
Structure and binding mode of 5a14_ligand_2_16.mol2(FDBF00872)
Important binding residues for 5a14_ligand_2_16.mol2(FDBF00872)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5a14 | GLU51 | -0.77 | -14.12 | -14.89 | 13.26 | -1.63 |
| 5a14 | LEU54 | -0.78 | 0.40 | -0.38 | -0.53 | -0.90 |
| 5a14 | LEU55 | -1.57 | 0.47 | -1.1 | -0.16 | -1.26 |
| 5a14 | LEU58 | -0.46 | 0.16 | -0.3 | -0.19 | -0.49 |
| 5a14 | ILE63 | -0.52 | -0.54 | -1.06 | 0.40 | -0.65 |
| 5a14 | VAL64 | -0.84 | -0.31 | -1.15 | 0.18 | -0.97 |
| 5a14 | PHE80 | -0.64 | 0.00 | -0.64 | 0.06 | -0.58 |
| 5a14 | LEU143 | -0.69 | 0.05 | -0.64 | 0.05 | -0.59 |
| 5a14 | ALA144 | -1.38 | -1.46 | -2.84 | 0.37 | -2.47 |
| 5a14 | ASP145 | -1.82 | -1.76 | -3.58 | 1.08 | -2.50 |
| 5a14 | PHE152 | -1.48 | -0.26 | -1.74 | 0.56 | -1.19 |
