Binding information for 1j1a_ligand_6_4543.mol2(FDBF02005)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1j1a_ligand_6_4543.mol2 | 1j1a | 1 | -6.91 | CC(C)NC(=O)CCC | 9 |
Structure and binding mode of 1j1a_ligand_6_4543.mol2(FDBF02005)
Important binding residues for 1j1a_ligand_6_4543.mol2(FDBF02005)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1j1a | PHE5 | -0.54 | 0.06 | -0.48 | 0.10 | -0.37 |
| 1j1a | HIS27 | -0.46 | 1.81 | 1.35 | -2.20 | -0.85 |
| 1j1a | CYS28 | -1.05 | -1.32 | -2.37 | 1.41 | -0.97 |
| 1j1a | GLY29 | -0.91 | 1.04 | 0.13 | -0.93 | -0.80 |
| 1j1a | GLY31 | -0.18 | 1.02 | 0.84 | -1.82 | -0.98 |
| 1j1a | TYR51 | -1.03 | -0.07 | -1.1 | 0.54 | -0.56 |
