Binding information for 4fs4_ligand_frag_3.mol2(FDBF00702)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4fs4_ligand_frag_3.mol2 | 4fs4 | 0.68254 | -6.23 | [C@@H]1(CC(=O)N(C(=N1)N)C)C | 10 |
Structure and binding mode of 4fs4_ligand_frag_3.mol2(FDBF00702)
Important binding residues for 4fs4_ligand_frag_3.mol2(FDBF00702)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4fs4 | LEU91 | -0.34 | -0.12 | -0.46 | 0.09 | -0.37 |
| 4fs4 | GLY95 | -0.53 | 0.50 | -0.03 | -0.78 | -0.81 |
| 4fs4 | SER96 | -0.64 | -0.58 | -1.22 | 0.52 | -0.70 |
| 4fs4 | TYR132 | -1.79 | -0.84 | -2.63 | 1.24 | -1.40 |
| 4fs4 | ILE179 | -0.62 | -0.05 | -0.67 | -0.08 | -0.75 |
| 4fs4 | GLY291 | -1.12 | 0.85 | -0.27 | -0.07 | -0.34 |
