Binding information for 2bq7_ligand_1_0.mol2(FDBF01111)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2bq7_ligand_1_0.mol2 | 2bq7 | 0.85 | -6.16 | C1C[C@@H]2[C@H](CC1)C[C@@H]([N@@H+]2C)C(=O)N | 13 |
Structure and binding mode of 2bq7_ligand_1_0.mol2(FDBF01111)
Important binding residues for 2bq7_ligand_1_0.mol2(FDBF01111)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2bq7 | CYS191 | -0.56 | 0.06 | -0.5 | -0.15 | -0.65 |
| 2bq7 | TRP215 | -0.78 | -1.62 | -2.4 | 0.98 | -1.43 |
| 2bq7 | GLU217 | -0.38 | 0.08 | -0.3 | -1.02 | -1.32 |
