Binding information for 1li2_ligand_frag_0.mol2(FDBF00006)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1li2_ligand_frag_0.mol2 | 1li2 | 1 | -6.94 | c1(ccccc1)O | 7 |
Structure and binding mode of 1li2_ligand_frag_0.mol2(FDBF00006)
Important binding residues for 1li2_ligand_frag_0.mol2(FDBF00006)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1li2 | ILE78 | -0.66 | 0.09 | -0.57 | -0.05 | -0.62 |
| 1li2 | LEU84 | -1.30 | -0.17 | -1.47 | 0.07 | -1.40 |
| 1li2 | VAL87 | -0.62 | 0.22 | -0.4 | -0.20 | -0.60 |
| 1li2 | TYR88 | -0.56 | -0.12 | -0.68 | 0.22 | -0.46 |
| 1li2 | ALA99 | -0.97 | -0.90 | -1.87 | 0.64 | -1.23 |
| 1li2 | GLN102 | -0.06 | -4.01 | -4.07 | 2.82 | -1.25 |
| 1li2 | VAL103 | -0.43 | 0.10 | -0.33 | -0.10 | -0.43 |
| 1li2 | LEU118 | -0.84 | -0.06 | -0.9 | 0.04 | -0.86 |
