Binding information for 2bqw_ligand_1_0.mol2(FDBF01111)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2bqw_ligand_1_0.mol2 | 2bqw | 0.85 | -6.12 | C1C[C@@H]2[C@H](CC1)C[C@H]([N@H+]2C)C(=O)N | 13 |
Structure and binding mode of 2bqw_ligand_1_0.mol2(FDBF01111)
Important binding residues for 2bqw_ligand_1_0.mol2(FDBF01111)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2bqw | ARG143 | -0.95 | 0.61 | -0.34 | -0.05 | -0.39 |
| 2bqw | GLU147 | -0.71 | 0.14 | -0.57 | 0.20 | -0.38 |
| 2bqw | CYS191 | -0.47 | 0.00 | -0.47 | -0.16 | -0.63 |
| 2bqw | GLN192 | -1.87 | 0.99 | -0.88 | 0.31 | -0.57 |
| 2bqw | TRP215 | -0.81 | -1.78 | -2.59 | 1.02 | -1.57 |
| 2bqw | GLU217 | -0.35 | -0.06 | -0.41 | -1.20 | -1.61 |
| 2bqw | CYS220 | -0.57 | -0.28 | -0.85 | 0.07 | -0.78 |
