Binding information for 1hmt_ligand_3_0.mol2(FDBF05990)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1hmt_ligand_3_0.mol2 | 1hmt | 0.947368 | -6.12 | C(=O)(O)/C=C/CC | 7 |
Structure and binding mode of 1hmt_ligand_3_0.mol2(FDBF05990)
Important binding residues for 1hmt_ligand_3_0.mol2(FDBF05990)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1hmt | PRO38 | -0.31 | -1.39 | -1.7 | 1.33 | -0.36 |
| 1hmt | ARG106 | -0.18 | -14.70 | -14.88 | 14.38 | -0.50 |
| 1hmt | LEU115 | -0.75 | 19.40 | 18.65 | -19.05 | -0.39 |
| 1hmt | LEU117 | -0.68 | 14.42 | 13.74 | -14.18 | -0.43 |
| 1hmt | ARG126 | -0.27 | -44.51 | -44.78 | 37.24 | -7.54 |
| 1hmt | TYR128 | 0.41 | 6.12 | 6.53 | -7.36 | -0.82 |
