Binding information for 3f7u_ligand_2_18.mol2(FDBF00826)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3f7u_ligand_2_18.mol2 | 3f7u | 0.666667 | -5.39 | O(C)CC | 4 |
Structure and binding mode of 3f7u_ligand_2_18.mol2(FDBF00826)
Important binding residues for 3f7u_ligand_2_18.mol2(FDBF00826)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3f7u | HIS64 | -1.10 | -0.61 | -1.71 | 0.81 | -0.90 |
| 3f7u | SER65 | -0.54 | 0.02 | -0.52 | 0.01 | -0.51 |
| 3f7u | HIS94 | -0.70 | 0.13 | -0.57 | -0.16 | -0.72 |
| 3f7u | HIS119 | -0.04 | -0.01 | -0.05 | -0.29 | -0.34 |
