Binding information for 1rjk_ligand_2_5.mol2(FDBF07467)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1rjk_ligand_2_5.mol2 | 1rjk | 0.571429 | -6.66 | CCCC(O)(C)C | 7 |
Structure and binding mode of 1rjk_ligand_2_5.mol2(FDBF07467)
Important binding residues for 1rjk_ligand_2_5.mol2(FDBF07467)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1rjk | LEU223 | -0.52 | -0.07 | -0.59 | 0.06 | -0.53 |
| 1rjk | LEU226 | -0.52 | 0.00 | -0.52 | 0.03 | -0.49 |
| 1rjk | ALA227 | -0.38 | 0.04 | -0.34 | -0.07 | -0.42 |
| 1rjk | VAL230 | -1.07 | 0.09 | -0.98 | -0.27 | -1.25 |
| 1rjk | ILE264 | -0.35 | -0.02 | -0.37 | -0.05 | -0.42 |
| 1rjk | VAL296 | -0.29 | 0.05 | -0.24 | -0.12 | -0.36 |
| 1rjk | HIS301 | 0.26 | -3.48 | -3.22 | 1.53 | -1.69 |
| 1rjk | HIS393 | -0.11 | -3.11 | -3.22 | 1.81 | -1.41 |
| 1rjk | LEU400 | -0.69 | 0.33 | -0.36 | -0.27 | -0.63 |
| 1rjk | LEU410 | -0.36 | 0.12 | -0.24 | -0.10 | -0.34 |
