Binding information for 4k43_ligand_3_244.mol2(FDBF00743)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4k43_ligand_3_244.mol2 | 4k43 | 1 | -5.64 | C(C)C(=O)CC | 6 |
Structure and binding mode of 4k43_ligand_3_244.mol2(FDBF00743)
Important binding residues for 4k43_ligand_3_244.mol2(FDBF00743)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4k43 | TYR143 | -1.58 | -0.37 | -1.95 | 0.51 | -1.45 |
| 4k43 | THR148 | -0.47 | 0.00 | -0.47 | 0.05 | -0.41 |
| 4k43 | LEU346 | -0.38 | 0.13 | -0.25 | -0.13 | -0.38 |
| 4k43 | LEU349 | -0.43 | -0.11 | -0.54 | 0.02 | -0.52 |
