Binding information for 4jr0_ligand_frag_13.mol2(FDBF00004)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4jr0_ligand_frag_13.mol2 | 4jr0 | 1 | -5.96 | CC(=O)O | 4 |
Structure and binding mode of 4jr0_ligand_frag_13.mol2(FDBF00004)
Important binding residues for 4jr0_ligand_frag_13.mol2(FDBF00004)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4jr0 | ARG64 | 0.30 | -53.20 | -52.9 | 42.83 | -10.07 |
| 4jr0 | SER120 | -0.51 | 2.71 | 2.2 | -2.74 | -0.54 |
| 4jr0 | GLN161 | -0.20 | -11.08 | -11.28 | 5.48 | -5.79 |
| 4jr0 | ALA162 | -0.50 | -1.57 | -2.07 | 1.51 | -0.55 |
| 4jr0 | ARG207 | -0.08 | -50.68 | -50.76 | 41.83 | -8.93 |
