Binding information for 2bq7_ligand_2_1.mol2(FDBF01111)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2bq7_ligand_2_1.mol2 | 2bq7 | 0.85 | -7.47 | C1C[C@@H]2[C@H](CC1)C[C@@H]([N@@H+]2CC1CCCCC1)C(=O)N | 19 |
Structure and binding mode of 2bq7_ligand_2_1.mol2(FDBF01111)
Important binding residues for 2bq7_ligand_2_1.mol2(FDBF01111)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2bq7 | ALA190 | -0.72 | -0.22 | -0.94 | 0.33 | -0.60 |
| 2bq7 | CYS191 | -1.81 | -0.82 | -2.63 | 0.19 | -2.44 |
| 2bq7 | GLN192 | -3.10 | 1.24 | -1.86 | 1.35 | -0.50 |
| 2bq7 | VAL213 | -0.16 | -0.02 | -0.18 | -0.20 | -0.39 |
| 2bq7 | SER214 | -0.47 | 0.45 | -0.02 | -0.35 | -0.37 |
| 2bq7 | TRP215 | -2.00 | -2.66 | -4.66 | 1.33 | -3.34 |
| 2bq7 | GLU217 | -0.50 | -0.26 | -0.76 | -0.78 | -1.54 |
| 2bq7 | CYS220 | -0.34 | -0.13 | -0.47 | 0.07 | -0.41 |
