Binding information for 3fup_ligand_frag_1.mol2(FDBF00569)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fup_ligand_frag_1.mol2 | 3fup | 1 | -5.37 | CC#N | 3 |
Structure and binding mode of 3fup_ligand_frag_1.mol2(FDBF00569)
Important binding residues for 3fup_ligand_frag_1.mol2(FDBF00569)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fup | LYS857 | -0.81 | -1.92 | -2.73 | 1.81 | -0.92 |
| 3fup | GLY858 | -0.60 | 0.37 | -0.23 | -0.31 | -0.54 |
| 3fup | GLY861 | -0.36 | -0.33 | -0.69 | 0.16 | -0.53 |
| 3fup | SER862 | -0.48 | 0.25 | -0.23 | -0.12 | -0.35 |
| 3fup | LYS882 | -0.72 | -2.33 | -3.05 | 2.09 | -0.96 |
