Binding information for 2reg_ligand_1_1.mol2(FDBF01117)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2reg_ligand_1_1.mol2 | 2reg | 0.25 | -5.84 | C[N+](C)(C)C | 5 |
Structure and binding mode of 2reg_ligand_1_1.mol2(FDBF01117)
Important binding residues for 2reg_ligand_1_1.mol2(FDBF01117)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2reg | TRP43 | -2.02 | -1.90 | -3.92 | 1.28 | -2.64 |
| 2reg | THR44 | -0.04 | 1.47 | 1.43 | -1.79 | -0.36 |
| 2reg | TRP90 | -2.07 | -2.79 | -4.86 | 2.41 | -2.45 |
| 2reg | TYR119 | -1.63 | -1.06 | -2.69 | 0.71 | -1.98 |
| 2reg | ILE152 | -0.38 | 19.29 | 18.91 | -19.62 | -0.71 |
| 2reg | ASN156 | -0.27 | 1.48 | 1.21 | -1.62 | -0.41 |
| 2reg | TRP205 | -2.10 | -2.63 | -4.73 | 2.30 | -2.43 |
