Binding information for 4k42_ligand_1_15.mol2(FDBF00009)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4k42_ligand_1_15.mol2 | 4k42 | 0.405405 | -5.74 | C(C)/C=C/N(C=O)C | 8 |
Structure and binding mode of 4k42_ligand_1_15.mol2(FDBF00009)
Important binding residues for 4k42_ligand_1_15.mol2(FDBF00009)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4k42 | VAL139 | -0.67 | -1.84 | -2.51 | 1.80 | -0.70 |
| 4k42 | GLY168 | -0.68 | -0.69 | -1.37 | 1.03 | -0.34 |
| 4k42 | LEU346 | -0.49 | -0.01 | -0.5 | -0.02 | -0.52 |
| 4k42 | MET355 | -0.55 | -0.28 | -0.83 | 0.40 | -0.43 |
