Binding information for 5alg_ligand_frag_0.mol2(FDBF04002)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5alg_ligand_frag_0.mol2 | 5alg | 0.606061 | -6.55 | c1ccc2c(c1)OCCO2 | 10 |
Structure and binding mode of 5alg_ligand_frag_0.mol2(FDBF04002)
Important binding residues for 5alg_ligand_frag_0.mol2(FDBF04002)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5alg | TRP336 | -1.86 | -0.12 | -1.98 | 0.14 | -1.84 |
| 5alg | MET339 | -0.95 | 0.41 | -0.54 | -0.17 | -0.70 |
| 5alg | THR360 | -0.90 | 0.00 | -0.9 | -0.09 | -0.99 |
| 5alg | LEU499 | -1.18 | 0.04 | -1.14 | -0.05 | -1.20 |
