Binding information for 4k42_ligand_1_5.mol2(FDBF01477)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4k42_ligand_1_5.mol2 | 4k42 | 1 | -5.07 | C(OC=O)CC | 6 |
Structure and binding mode of 4k42_ligand_1_5.mol2(FDBF01477)
Important binding residues for 4k42_ligand_1_5.mol2(FDBF01477)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4k42 | ILE345 | -0.73 | -0.08 | -0.81 | 0.01 | -0.80 |
| 4k42 | LEU349 | -0.33 | 0.06 | -0.27 | -0.13 | -0.40 |
