Binding information for 1tow_ligand_2_2.mol2(FDBF00010)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1tow_ligand_2_2.mol2 | 1tow | 1 | -8.13 | CC[N@@H+]1[C@H]2CCCC[C@@H]2[C@@H]2[C@H]1CCCC2 | 15 |
Structure and binding mode of 1tow_ligand_2_2.mol2(FDBF00010)
Important binding residues for 1tow_ligand_2_2.mol2(FDBF00010)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1tow | PHE16 | -1.29 | 0.51 | -0.78 | 0.19 | -0.59 |
| 1tow | MET20 | -0.95 | -0.17 | -1.12 | 0.33 | -0.80 |
| 1tow | ALA33 | -0.65 | 0.25 | -0.4 | -0.08 | -0.48 |
| 1tow | PHE57 | -0.90 | -0.19 | -1.09 | 0.41 | -0.68 |
| 1tow | ALA75 | -1.08 | -0.60 | -1.68 | 0.20 | -1.48 |
| 1tow | ILE104 | -0.49 | 0.04 | -0.45 | -0.12 | -0.57 |
| 1tow | ARG126 | -0.86 | -2.02 | -2.88 | 2.28 | -0.60 |
