Binding information for 4frs_ligand_frag_1.mol2(FDBF00702)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4frs_ligand_frag_1.mol2 | 4frs | 0.68254 | -6.38 | C1C(=O)N(C(=N[C@H]1C)N)C | 10 |
Structure and binding mode of 4frs_ligand_frag_1.mol2(FDBF00702)
Important binding residues for 4frs_ligand_frag_1.mol2(FDBF00702)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4frs | GLY95 | -0.70 | 0.65 | -0.05 | -0.96 | -1.01 |
| 4frs | SER96 | -0.87 | -0.87 | -1.74 | 0.63 | -1.12 |
| 4frs | TYR132 | -1.79 | -0.92 | -2.71 | 1.60 | -1.11 |
| 4frs | GLN134 | -1.19 | -1.40 | -2.59 | 2.02 | -0.57 |
| 4frs | ILE179 | -0.52 | 0.06 | -0.46 | 0.10 | -0.36 |
| 4frs | GLY291 | -0.92 | 0.63 | -0.29 | -0.03 | -0.32 |
