Binding information for 3k37_ligand_2_5.mol2(FDBF01753)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3k37_ligand_2_5.mol2 | 3k37 | 0.869565 | -6.54 | C1[C@@H]([C@@H]([C@H](C1)C(=O)O)O)CC | 11 |
Structure and binding mode of 3k37_ligand_2_5.mol2(FDBF01753)
Important binding residues for 3k37_ligand_2_5.mol2(FDBF01753)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3k37 | ARG116 | -0.71 | -56.12 | -56.83 | 49.57 | -7.26 |
| 3k37 | ARG154 | -0.08 | -6.18 | -6.26 | 5.87 | -0.39 |
| 3k37 | ARG223 | -0.53 | -16.40 | -16.93 | 16.00 | -0.93 |
| 3k37 | ARG292 | -1.04 | -56.62 | -57.66 | 50.37 | -7.29 |
| 3k37 | ARG374 | 0.52 | -38.46 | -37.94 | 26.82 | -11.12 |
