Binding information for 4k43_ligand_2_0.mol2(FDBF00009)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4k43_ligand_2_0.mol2 | 4k43 | 0.405405 | -5.92 | O=CN(/C=C/CC)C | 8 |
Structure and binding mode of 4k43_ligand_2_0.mol2(FDBF00009)
Important binding residues for 4k43_ligand_2_0.mol2(FDBF00009)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4k43 | VAL139 | -0.60 | -2.00 | -2.6 | 1.87 | -0.74 |
| 4k43 | LEU346 | -0.67 | -0.01 | -0.68 | 0.00 | -0.68 |
| 4k43 | MET355 | -0.64 | -0.43 | -1.07 | 0.70 | -0.37 |
