Binding information for 4rak_ligand_1_2.mol2(FDBF03217)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4rak_ligand_1_2.mol2 | 4rak | 0.736842 | -7.14 | c1ccc(cc1)[n+]1cc([nH]c1)C(O)(C)C | 15 |
Structure and binding mode of 4rak_ligand_1_2.mol2(FDBF03217)
Important binding residues for 4rak_ligand_1_2.mol2(FDBF03217)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4rak | PHE268 | -0.78 | -0.67 | -1.45 | 1.06 | -0.40 |
| 4rak | PHE271 | -1.82 | 0.49 | -1.33 | 0.05 | -1.28 |
| 4rak | THR272 | -1.19 | -1.02 | -2.21 | 1.26 | -0.94 |
| 4rak | LEU274 | -0.79 | -0.09 | -0.88 | -0.14 | -1.02 |
| 4rak | ALA275 | -0.85 | -0.16 | -1.01 | 0.02 | -0.99 |
| 4rak | MET312 | -0.84 | -0.15 | -0.99 | 0.19 | -0.80 |
| 4rak | PHE329 | -0.86 | -0.21 | -1.07 | 0.29 | -0.77 |
| 4rak | LEU345 | -0.91 | -0.27 | -1.18 | 0.16 | -1.02 |
