Binding information for 1o86_ligand_3_48.mol2(FDBF01687)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1o86_ligand_3_48.mol2 | 1o86 | 1 | -6.25 | C[C@H]([NH2+]CC)C(=O)O | 8 |
Structure and binding mode of 1o86_ligand_3_48.mol2(FDBF01687)
Important binding residues for 1o86_ligand_3_48.mol2(FDBF01687)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1o86 | ALA354 | -0.22 | -5.75 | -5.97 | 4.05 | -1.91 |
| 1o86 | SER355 | -0.72 | -1.03 | -1.75 | 0.87 | -0.87 |
| 1o86 | VAL380 | -0.41 | 0.61 | 0.2 | -0.63 | -0.43 |
| 1o86 | HIS387 | -0.69 | 0.30 | -0.39 | 0.00 | -0.38 |
| 1o86 | GLU411 | -0.58 | 22.09 | 21.51 | -25.90 | -4.38 |
| 1o86 | TYR523 | -0.53 | -5.81 | -6.34 | 5.76 | -0.58 |
