Binding information for 4y6m_ligand_frag_0.mol2(FDBF05285)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4y6m_ligand_frag_0.mol2 | 4y6m | 0.294118 | -5.49 | O=CNC=C | 5 |
Structure and binding mode of 4y6m_ligand_frag_0.mol2(FDBF05285)
Important binding residues for 4y6m_ligand_frag_0.mol2(FDBF05285)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4y6m | TYR77 | -0.47 | -0.86 | -1.33 | 0.84 | -0.48 |
| 4y6m | VAL78 | -0.33 | -0.89 | -1.22 | 0.71 | -0.51 |
| 4y6m | ILE123 | -0.26 | 0.07 | -0.19 | -0.13 | -0.32 |
| 4y6m | GLY216 | -0.29 | -2.15 | -2.44 | 1.65 | -0.79 |
| 4y6m | THR217 | -0.57 | -0.60 | -1.17 | 0.64 | -0.54 |
