Binding information for 1rjk_ligand_frag_4.mol2(FDBF00042)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1rjk_ligand_frag_4.mol2 | 1rjk | 1 | -6.36 | CC(O)(C)C | 5 |
Structure and binding mode of 1rjk_ligand_frag_4.mol2(FDBF00042)
Important binding residues for 1rjk_ligand_frag_4.mol2(FDBF00042)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1rjk | LEU223 | -0.50 | -0.08 | -0.58 | 0.07 | -0.51 |
| 1rjk | LEU226 | -0.35 | 0.00 | -0.35 | 0.03 | -0.32 |
| 1rjk | ALA227 | -0.35 | 0.03 | -0.32 | -0.07 | -0.39 |
| 1rjk | VAL230 | -0.75 | 0.11 | -0.64 | -0.22 | -0.87 |
| 1rjk | HIS301 | 0.72 | -3.44 | -2.72 | 1.26 | -1.46 |
| 1rjk | HIS393 | 0.31 | -3.12 | -2.81 | 1.54 | -1.27 |
| 1rjk | LEU400 | -0.67 | 0.33 | -0.34 | -0.26 | -0.60 |
| 1rjk | LEU410 | -0.35 | 0.11 | -0.24 | -0.10 | -0.33 |
