Binding information for 2reg_ligand_1_0.mol2(FDBF00041)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2reg_ligand_1_0.mol2 | 2reg | 1 | -5.87 | C(O)C | 3 |
Structure and binding mode of 2reg_ligand_1_0.mol2(FDBF00041)
Important binding residues for 2reg_ligand_1_0.mol2(FDBF00041)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2reg | TRP90 | -0.99 | -0.19 | -1.18 | 0.67 | -0.51 |
| 2reg | THR93 | -0.12 | 1.18 | 1.06 | -1.45 | -0.39 |
| 2reg | TYR119 | -0.92 | -0.77 | -1.69 | 0.97 | -0.71 |
| 2reg | ILE152 | -0.20 | -1.02 | -1.22 | 0.91 | -0.31 |
| 2reg | ASN156 | -0.29 | -1.33 | -1.62 | -0.58 | -2.21 |
| 2reg | ASP157 | 0.58 | -9.09 | -8.51 | 7.61 | -0.90 |
