Binding information for 1tow_ligand_frag_3.mol2(FDBF00010)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1tow_ligand_frag_3.mol2 | 1tow | 1 | -7.81 | [NH2+]1[C@H]2CCCC[C@@H]2[C@@H]2[C@H]1CCCC2 | 13 |
Structure and binding mode of 1tow_ligand_frag_3.mol2(FDBF00010)
Important binding residues for 1tow_ligand_frag_3.mol2(FDBF00010)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1tow | PHE16 | -0.96 | 0.50 | -0.46 | 0.06 | -0.40 |
| 1tow | MET20 | -0.93 | -0.18 | -1.11 | 0.33 | -0.78 |
| 1tow | ALA33 | -0.64 | 0.25 | -0.39 | -0.07 | -0.47 |
| 1tow | PHE57 | -0.89 | -0.17 | -1.06 | 0.38 | -0.68 |
| 1tow | ALA75 | -1.03 | -0.60 | -1.63 | 0.21 | -1.43 |
| 1tow | ARG126 | -0.68 | -2.00 | -2.68 | 2.14 | -0.54 |
