Binding information for 4k43_ligand_3_144.mol2(FDBF03398)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4k43_ligand_3_144.mol2 | 4k43 | 0.684211 | -5.27 | C(OC)[C@@H](C)C=O | 7 |
Structure and binding mode of 4k43_ligand_3_144.mol2(FDBF03398)
Important binding residues for 4k43_ligand_3_144.mol2(FDBF03398)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4k43 | TYR143 | -0.88 | -0.25 | -1.13 | 0.50 | -0.63 |
| 4k43 | LEU346 | -0.52 | 0.03 | -0.49 | -0.04 | -0.53 |
| 4k43 | LEU349 | -0.45 | -0.12 | -0.57 | 0.13 | -0.44 |
| 4k43 | PHE352 | -0.51 | -0.16 | -0.67 | 0.18 | -0.50 |
