Binding information for 1i41_ligand_1_0.mol2(FDBF00132)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1i41_ligand_1_0.mol2 | 1i41 | 0.857143 | -6.61 | Cc1c(c(ncc1)C)O | 9 |
Structure and binding mode of 1i41_ligand_1_0.mol2(FDBF00132)
Important binding residues for 1i41_ligand_1_0.mol2(FDBF00132)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1i41 | TYR163 | -1.99 | 0.20 | -1.79 | 0.22 | -1.56 |
| 1i41 | THR238 | -1.09 | 0.15 | -0.94 | 0.09 | -0.86 |
| 1i41 | PHE239 | -0.72 | 0.47 | -0.25 | -0.05 | -0.31 |
| 1i41 | SER258 | -0.81 | -0.19 | -1 | 0.25 | -0.75 |
| 1i41 | PHE389 | -0.60 | 0.29 | -0.31 | -0.16 | -0.47 |
