Binding information for 4k4f_ligand_1_1.mol2(FDBF01342)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4k4f_ligand_1_1.mol2 | 4k4f | 0.853333 | -8.01 | C1C(OC(=O)N1c1ccccc1)(C)C | 14 |
Structure and binding mode of 4k4f_ligand_1_1.mol2(FDBF01342)
Important binding residues for 4k4f_ligand_1_1.mol2(FDBF01342)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4k4f | HIS1184 | -0.89 | -0.99 | -1.88 | 0.99 | -0.89 |
| 4k4f | PHE1188 | -0.98 | -0.34 | -1.32 | 0.47 | -0.84 |
| 4k4f | ILE1192 | -0.39 | -0.04 | -0.43 | -0.02 | -0.46 |
| 4k4f | HIS1201 | -0.96 | -0.64 | -1.6 | 1.05 | -0.54 |
| 4k4f | ALA1202 | -1.08 | 0.45 | -0.63 | -0.03 | -0.65 |
| 4k4f | PHE1208 | -1.02 | -0.09 | -1.11 | 0.23 | -0.88 |
| 4k4f | ILE1212 | -0.83 | -1.79 | -2.62 | 0.49 | -2.13 |
| 4k4f | TYR1213 | 0.68 | -2.25 | -1.57 | 0.57 | -1.01 |
| 4k4f | ILE1228 | -0.44 | 0.13 | -0.31 | -0.17 | -0.48 |
