Binding information for 2e2b_ligand_2_33.mol2(FDBF01419)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2e2b_ligand_2_33.mol2 | 2e2b | 1 | -8.02 | N(c1ncccn1)c1ccccc1C | 14 |
Structure and binding mode of 2e2b_ligand_2_33.mol2(FDBF01419)
Important binding residues for 2e2b_ligand_2_33.mol2(FDBF01419)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2e2b | TYR253 | -1.13 | -0.28 | -1.41 | 0.24 | -1.16 |
| 2e2b | VAL256 | -1.24 | -0.09 | -1.33 | 0.06 | -1.28 |
| 2e2b | ALA269 | -1.35 | -0.22 | -1.57 | 0.36 | -1.22 |
| 2e2b | VAL270 | -0.63 | 0.19 | -0.44 | 0.03 | -0.41 |
| 2e2b | MET290 | -0.77 | -0.31 | -1.08 | 0.38 | -0.70 |
| 2e2b | VAL299 | -0.68 | -0.12 | -0.8 | -0.06 | -0.86 |
| 2e2b | ILE313 | -0.83 | -0.43 | -1.26 | 0.07 | -1.18 |
| 2e2b | ILE314 | -0.34 | 0.09 | -0.25 | -0.23 | -0.49 |
| 2e2b | THR315 | -1.78 | -1.87 | -3.65 | 0.56 | -3.08 |
| 2e2b | LEU370 | -0.53 | -0.01 | -0.54 | -0.07 | -0.61 |
| 2e2b | PHE382 | -1.94 | -0.69 | -2.63 | 0.84 | -1.79 |
