Binding information for 2q55_ligand_6_2863.mol2(FDBF01158)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q55_ligand_6_2863.mol2 | 2q55 | 1 | -6.25 | C([C@H](O)C)[C@H](C)NC(=O)C | 10 |
Structure and binding mode of 2q55_ligand_6_2863.mol2(FDBF01158)
Important binding residues for 2q55_ligand_6_2863.mol2(FDBF01158)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q55 | GLY27 | -1.20 | -2.34 | -3.54 | 1.85 | -1.69 |
| 2q55 | ALA28 | -1.00 | 0.42 | -0.58 | 0.11 | -0.47 |
| 2q55 | GLY49 | -0.35 | -1.05 | -1.4 | 0.82 | -0.58 |
| 2q55 | ILE50 | -0.48 | 0.06 | -0.42 | -0.09 | -0.51 |
| 2q55 | ILE84 | -0.30 | -0.03 | -0.33 | -0.10 | -0.42 |
| 2q55 | GLY27 | -0.57 | -0.00 | -0.57 | -1.23 | -1.80 |
| 2q55 | ILE50 | -0.80 | -0.84 | -1.64 | 0.64 | -1.00 |
| 2q55 | VAL82 | -0.45 | 0.05 | -0.4 | -0.05 | -0.45 |
| 2q55 | ILE84 | -0.67 | 0.17 | -0.5 | -0.39 | -0.89 |
