Binding information for 1ktt_ligand_1_1.mol2(FDBF03537)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ktt_ligand_1_1.mol2 | 1ktt | 0.685714 | -6.56 | Cc1[n+](c2c([nH]1)cccc2)C | 11 |
Structure and binding mode of 1ktt_ligand_1_1.mol2(FDBF03537)
Important binding residues for 1ktt_ligand_1_1.mol2(FDBF03537)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ktt | TYR60A | -0.81 | -0.42 | -1.23 | 0.91 | -0.32 |
| 1ktt | TRP60D | -1.75 | -0.24 | -1.99 | 0.77 | -1.22 |
| 1ktt | LEU99 | -0.88 | 0.07 | -0.81 | -0.04 | -0.85 |
| 1ktt | SER195 | -0.45 | -0.15 | -0.6 | 0.09 | -0.51 |
| 1ktt | TRP215 | -1.96 | -1.37 | -3.33 | 1.15 | -2.19 |
| 1ktt | GLY216 | -1.00 | -0.05 | -1.05 | 0.33 | -0.72 |
