Binding information for 4k43_ligand_4_931.mol2(FDBF00175)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4k43_ligand_4_931.mol2 | 4k43 | 1 | -5.77 | CC[C@H](C)COC | 7 |
Structure and binding mode of 4k43_ligand_4_931.mol2(FDBF00175)
Important binding residues for 4k43_ligand_4_931.mol2(FDBF00175)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4k43 | TYR143 | -1.99 | -0.17 | -2.16 | 0.77 | -1.39 |
| 4k43 | THR148 | -0.33 | -0.02 | -0.35 | -0.00 | -0.36 |
| 4k43 | LEU346 | -0.89 | 0.05 | -0.84 | -0.05 | -0.90 |
| 4k43 | LEU349 | -0.73 | -0.09 | -0.82 | -0.00 | -0.82 |
