Binding information for 4k43_ligand_1_0.mol2(FDBF00009)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4k43_ligand_1_0.mol2 | 4k43 | 0.424242 | -5.83 | O=CN(/C=C/C)C | 7 |
Structure and binding mode of 4k43_ligand_1_0.mol2(FDBF00009)
Important binding residues for 4k43_ligand_1_0.mol2(FDBF00009)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4k43 | VAL139 | -0.60 | -2.04 | -2.64 | 1.90 | -0.74 |
| 4k43 | LEU346 | -0.59 | -0.01 | -0.6 | -0.00 | -0.60 |
| 4k43 | MET355 | -0.59 | -0.40 | -0.99 | 0.62 | -0.37 |
