Binding information for 3k26_ligand_3_85.mol2(FDBF00069)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3k26_ligand_3_85.mol2 | 3k26 | 1 | -5.95 | C([N+](C)(C)C)CC | 7 |
Structure and binding mode of 3k26_ligand_3_85.mol2(FDBF00069)
Important binding residues for 3k26_ligand_3_85.mol2(FDBF00069)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3k26 | PHE97 | -1.38 | -20.09 | -21.47 | 20.32 | -1.15 |
| 3k26 | TYR148 | -1.60 | -2.18 | -3.78 | 2.44 | -1.34 |
| 3k26 | TRP364 | -1.58 | -3.07 | -4.65 | 3.81 | -0.84 |
| 3k26 | TYR365 | -2.23 | -3.34 | -5.57 | 3.62 | -1.95 |
| 3k26 | ARG414 | -0.43 | 6.27 | 5.84 | -6.26 | -0.42 |
