Binding information for 4k42_ligand_2_42.mol2(FDBF01477)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4k42_ligand_2_42.mol2 | 4k42 | 1 | -4.85 | CCCOC=O | 6 |
Structure and binding mode of 4k42_ligand_2_42.mol2(FDBF01477)
Important binding residues for 4k42_ligand_2_42.mol2(FDBF01477)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4k42 | GLY146 | -0.88 | -0.67 | -1.55 | 0.77 | -0.78 |
| 4k42 | ILE345 | -0.50 | -0.09 | -0.59 | -0.00 | -0.59 |
