Binding information for 4k42_ligand_3_540.mol2(FDBF00743)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4k42_ligand_3_540.mol2 | 4k42 | 1 | -5.63 | C(C)C(=O)CC | 6 |
Structure and binding mode of 4k42_ligand_3_540.mol2(FDBF00743)
Important binding residues for 4k42_ligand_3_540.mol2(FDBF00743)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4k42 | TYR143 | -1.62 | -0.36 | -1.98 | 0.73 | -1.26 |
| 4k42 | THR148 | -0.72 | -0.13 | -0.85 | 0.21 | -0.64 |
| 4k42 | LEU346 | -0.52 | 0.09 | -0.43 | -0.10 | -0.52 |
| 4k42 | LEU349 | -0.48 | -0.03 | -0.51 | -0.04 | -0.55 |
