Binding information for 1jqe_ligand_4_91.mol2(FDBF01383)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1jqe_ligand_4_91.mol2 | 1jqe | 1 | -6.08 | CCC[C@@H](C)[NH3+] | 6 |
Structure and binding mode of 1jqe_ligand_4_91.mol2(FDBF01383)
Important binding residues for 1jqe_ligand_4_91.mol2(FDBF01383)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1jqe | TYR15 | -1.00 | -1.93 | -2.93 | 2.05 | -0.87 |
| 1jqe | PHE19 | -0.76 | 0.94 | 0.18 | -0.85 | -0.67 |
| 1jqe | CYS196 | -0.33 | 0.04 | -0.29 | -0.07 | -0.36 |
| 1jqe | PHE243 | -0.71 | -1.91 | -2.62 | 2.24 | -0.38 |
