Binding information for 4k43_ligand_4_671.mol2(FDBF00743)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4k43_ligand_4_671.mol2 | 4k43 | 1 | -5.91 | CC(C)C(=O)CC | 7 |
Structure and binding mode of 4k43_ligand_4_671.mol2(FDBF00743)
Important binding residues for 4k43_ligand_4_671.mol2(FDBF00743)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4k43 | TYR143 | -1.66 | -0.34 | -2 | 0.54 | -1.45 |
| 4k43 | THR148 | -0.48 | -0.01 | -0.49 | 0.07 | -0.42 |
| 4k43 | LEU346 | -0.47 | 0.12 | -0.35 | -0.11 | -0.46 |
| 4k43 | LEU349 | -0.49 | -0.12 | -0.61 | 0.03 | -0.58 |
