Binding information for 2q55_ligand_3_0.mol2(FDBF01343)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q55_ligand_3_0.mol2 | 2q55 | 0.747475 | -6.84 | [C@@H]1(OC(=O)N(C1)c1ccccc1)C(=O)NC | 16 |
Structure and binding mode of 2q55_ligand_3_0.mol2(FDBF01343)
Important binding residues for 2q55_ligand_3_0.mol2(FDBF01343)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q55 | ILE50 | -1.04 | -0.09 | -1.13 | -0.02 | -1.15 |
| 2q55 | GLY27 | -0.53 | -0.22 | -0.75 | 0.41 | -0.33 |
| 2q55 | ALA28 | -1.00 | -1.67 | -2.67 | 0.21 | -2.46 |
| 2q55 | ASP29 | -1.24 | 0.93 | -0.31 | -0.26 | -0.56 |
| 2q55 | VAL32 | -0.82 | 0.45 | -0.37 | -0.03 | -0.40 |
| 2q55 | ILE47 | -1.73 | -0.17 | -1.9 | -0.20 | -2.10 |
| 2q55 | GLY49 | -0.71 | -1.21 | -1.92 | 1.00 | -0.92 |
| 2q55 | ILE84 | -1.02 | 0.07 | -0.95 | -0.19 | -1.14 |
