Binding information for 1rjk_ligand_1_3.mol2(FDBF07563)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1rjk_ligand_1_3.mol2 | 1rjk | 1 | -6.51 | CCC(O)(C)C | 6 |
Structure and binding mode of 1rjk_ligand_1_3.mol2(FDBF07563)
Important binding residues for 1rjk_ligand_1_3.mol2(FDBF07563)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1rjk | LEU223 | -0.51 | -0.07 | -0.58 | 0.06 | -0.52 |
| 1rjk | LEU226 | -0.41 | 0.00 | -0.41 | 0.03 | -0.38 |
| 1rjk | ALA227 | -0.37 | 0.04 | -0.33 | -0.07 | -0.41 |
| 1rjk | VAL230 | -0.90 | 0.09 | -0.81 | -0.24 | -1.04 |
| 1rjk | ILE264 | -0.28 | -0.02 | -0.3 | -0.03 | -0.33 |
| 1rjk | HIS301 | 0.41 | -3.53 | -3.12 | 1.48 | -1.64 |
| 1rjk | HIS393 | -0.01 | -3.14 | -3.15 | 1.79 | -1.36 |
| 1rjk | LEU400 | -0.68 | 0.34 | -0.34 | -0.28 | -0.62 |
| 1rjk | LEU410 | -0.35 | 0.12 | -0.23 | -0.10 | -0.34 |
