Binding information for 1o86_ligand_3_82.mol2(FDBF01686)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1o86_ligand_3_82.mol2 | 1o86 | 1 | -6.20 | C(C)[C@H]([NH2+]C)C(=O)O | 8 |
Structure and binding mode of 1o86_ligand_3_82.mol2(FDBF01686)
Important binding residues for 1o86_ligand_3_82.mol2(FDBF01686)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1o86 | ALA354 | -0.14 | -5.74 | -5.88 | 4.08 | -1.80 |
| 1o86 | SER355 | -0.78 | -1.11 | -1.89 | 0.95 | -0.94 |
| 1o86 | HIS387 | -0.70 | 0.30 | -0.4 | 0.04 | -0.36 |
| 1o86 | GLU411 | -0.60 | 21.89 | 21.29 | -25.66 | -4.37 |
| 1o86 | PHE512 | -0.42 | 0.05 | -0.37 | 0.00 | -0.37 |
| 1o86 | VAL518 | -0.41 | -0.12 | -0.53 | 0.16 | -0.37 |
| 1o86 | TYR523 | -0.66 | -5.92 | -6.58 | 5.95 | -0.63 |
