Binding information for 1hms_ligand.mol2(FDBF01757)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1hms_ligand.mol2 | 1hms | 0.648649 | -8.09 | C(C(=O)O)CCCCCC/C=C\CCCCCCCC | 21 |
Structure and binding mode of 1hms_ligand.mol2(FDBF01757)
Important binding residues for 1hms_ligand.mol2(FDBF01757)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1hms | PHE16 | -1.78 | 15.26 | 13.48 | -14.05 | -0.57 |
| 1hms | TYR19 | -0.80 | -13.36 | -14.16 | 13.86 | -0.31 |
| 1hms | MET20 | -0.79 | 0.02 | -0.77 | 0.32 | -0.45 |
| 1hms | VAL25 | -0.68 | -11.56 | -12.24 | 11.63 | -0.62 |
| 1hms | ALA33 | -0.53 | 0.53 | 0 | -0.61 | -0.61 |
| 1hms | PRO38 | -0.92 | -1.20 | -2.12 | 1.19 | -0.94 |
| 1hms | THR53 | -1.27 | -2.90 | -4.17 | 3.06 | -1.10 |
| 1hms | SER55 | -0.57 | -0.42 | -0.99 | 0.48 | -0.51 |
| 1hms | PHE57 | -0.91 | -0.68 | -1.59 | 0.92 | -0.66 |
| 1hms | LYS58 | -1.66 | -13.39 | -15.05 | 14.17 | -0.88 |
| 1hms | ALA75 | -1.78 | -1.04 | -2.82 | 0.94 | -1.88 |
| 1hms | ASP76 | -1.73 | 14.92 | 13.19 | -13.62 | -0.43 |
| 1hms | ARG78 | -0.45 | -3.72 | -4.17 | 3.64 | -0.53 |
| 1hms | ARG106 | -0.20 | -14.19 | -14.39 | 14.02 | -0.36 |
| 1hms | LEU115 | -0.81 | 19.09 | 18.28 | -18.67 | -0.39 |
| 1hms | LEU117 | -0.75 | 14.30 | 13.55 | -13.92 | -0.37 |
| 1hms | ARG126 | -0.42 | -44.66 | -45.08 | 37.26 | -7.82 |
| 1hms | TYR128 | 0.47 | 5.98 | 6.45 | -7.10 | -0.65 |
