Binding information for 3k39_ligand_2_5.mol2(FDBF01761)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3k39_ligand_2_5.mol2 | 3k39 | 0.869565 | -6.49 | C(C)[C@H]1CC[C@@H]([C@H]1O)C(=O)O | 11 |
Structure and binding mode of 3k39_ligand_2_5.mol2(FDBF01761)
Important binding residues for 3k39_ligand_2_5.mol2(FDBF01761)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3k39 | ARG116 | -0.85 | -54.95 | -55.8 | 49.59 | -6.21 |
| 3k39 | ARG223 | -0.50 | -16.31 | -16.81 | 15.89 | -0.92 |
| 3k39 | ARG292 | -1.02 | -57.04 | -58.06 | 50.25 | -7.81 |
| 3k39 | ILE348 | -0.16 | -1.50 | -1.66 | 1.32 | -0.34 |
| 3k39 | ARG374 | 0.68 | -39.53 | -38.85 | 27.70 | -11.14 |
| 3k39 | TRP408 | -0.22 | -18.52 | -18.74 | 18.42 | -0.31 |
