Binding information for 1ikt_ligand_3_11.mol2(FDBF03474)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ikt_ligand_3_11.mol2 | 1ikt | 1 | -7.55 | Oc1ccc(cc1)C(C)(C)C | 11 |
Structure and binding mode of 1ikt_ligand_3_11.mol2(FDBF03474)
Important binding residues for 1ikt_ligand_3_11.mol2(FDBF03474)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ikt | ILE15 | -0.42 | -0.25 | -0.67 | 0.31 | -0.35 |
| 1ikt | TRP36 | -1.38 | -0.16 | -1.54 | 0.88 | -0.66 |
| 1ikt | PHE79 | -0.77 | -0.12 | -0.89 | 0.41 | -0.48 |
| 1ikt | VAL82 | -0.74 | 0.05 | -0.69 | -0.22 | -0.91 |
| 1ikt | VAL83 | -0.58 | 0.05 | -0.53 | -0.06 | -0.58 |
| 1ikt | PRO89 | -0.72 | -0.37 | -1.09 | 0.17 | -0.92 |
| 1ikt | LEU98 | -0.44 | -0.69 | -1.13 | 0.71 | -0.42 |
| 1ikt | LEU110 | -1.01 | 0.25 | -0.76 | -0.33 | -1.09 |
| 1ikt | GLN111 | -1.34 | 0.08 | -1.26 | 0.09 | -1.17 |
| 1ikt | LEU114 | -0.70 | 0.09 | -0.61 | -0.09 | -0.70 |
