Binding information for 4k43_ligand_frag_0.mol2(FDBF05285)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4k43_ligand_frag_0.mol2 | 4k43 | 0.294118 | -5.60 | O=CN(C=C)C | 6 |
Structure and binding mode of 4k43_ligand_frag_0.mol2(FDBF05285)
Important binding residues for 4k43_ligand_frag_0.mol2(FDBF05285)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4k43 | VAL139 | -0.59 | -1.97 | -2.56 | 1.84 | -0.72 |
| 4k43 | TYR169 | -0.90 | -0.67 | -1.57 | 1.26 | -0.32 |
| 4k43 | LEU346 | -0.53 | -0.00 | -0.53 | -0.00 | -0.54 |
| 4k43 | MET355 | -0.55 | -0.37 | -0.92 | 0.49 | -0.44 |
