Binding information for 2fq6_ligand_frag_3.mol2(FDBF00365)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2fq6_ligand_frag_3.mol2 | 2fq6 | 0.808511 | -6.52 | c1cnc(c(c1)O)C | 8 |
Structure and binding mode of 2fq6_ligand_frag_3.mol2(FDBF00365)
Important binding residues for 2fq6_ligand_frag_3.mol2(FDBF00365)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2fq6 | ALA87 | -0.23 | 0.13 | -0.1 | -0.23 | -0.33 |
| 2fq6 | TYR111 | -2.55 | 0.25 | -2.3 | 0.47 | -1.82 |
| 2fq6 | SER158 | -0.35 | -0.50 | -0.85 | 0.48 | -0.37 |
| 2fq6 | THR187 | -0.82 | -0.25 | -1.07 | 0.27 | -0.80 |
| 2fq6 | ALA207 | -0.62 | 0.02 | -0.6 | -0.07 | -0.67 |
| 2fq6 | TRP340 | -0.76 | -0.53 | -1.29 | 0.21 | -1.09 |
