Binding information for 1ikt_ligand_4_505.mol2(FDBF00215)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ikt_ligand_4_505.mol2 | 1ikt | 1 | -6.59 | OCCOc1ccccc1 | 10 |
Structure and binding mode of 1ikt_ligand_4_505.mol2(FDBF00215)
Important binding residues for 1ikt_ligand_4_505.mol2(FDBF00215)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ikt | TRP36 | -0.77 | -0.08 | -0.85 | 0.41 | -0.43 |
| 1ikt | VAL82 | -0.55 | 0.05 | -0.5 | -0.17 | -0.67 |
| 1ikt | PRO89 | -0.81 | -0.27 | -1.08 | 0.21 | -0.87 |
| 1ikt | GLN90 | -0.77 | -0.74 | -1.51 | 0.69 | -0.83 |
| 1ikt | LEU98 | -0.75 | -0.67 | -1.42 | 0.71 | -0.71 |
| 1ikt | SER107 | -0.75 | -1.29 | -2.04 | 1.45 | -0.59 |
| 1ikt | GLN108 | -0.91 | -0.16 | -1.07 | 0.27 | -0.79 |
| 1ikt | LEU110 | -0.67 | 0.22 | -0.45 | -0.22 | -0.67 |
| 1ikt | GLN111 | -1.52 | -0.36 | -1.88 | 0.32 | -1.55 |
