Binding information for 1ljt_ligand_frag_3.mol2(FDBF00006)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ljt_ligand_frag_3.mol2 | 1ljt | 1 | -6.98 | c1cc(ccc1)O | 7 |
Structure and binding mode of 1ljt_ligand_frag_3.mol2(FDBF00006)
Important binding residues for 1ljt_ligand_frag_3.mol2(FDBF00006)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ljt | MET2 | -1.17 | -0.51 | -1.68 | 0.37 | -1.32 |
| 1ljt | TYR36 | -0.20 | -0.11 | -0.31 | -0.11 | -0.42 |
| 1ljt | HIS62 | -1.28 | 1.09 | -0.19 | -0.33 | -0.53 |
| 1ljt | SER63 | -0.77 | 0.16 | -0.61 | 0.29 | -0.33 |
| 1ljt | VAL106 | -1.18 | -0.27 | -1.45 | 0.02 | -1.43 |
| 1ljt | TYR95 | -1.03 | -0.32 | -1.35 | 0.47 | -0.89 |
