Binding information for 4qkx_ligand_frag_0.mol2(FDBF00203)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qkx_ligand_frag_0.mol2 | 4qkx | 1 | -6.74 | c1c(c(ccc1)O)O | 8 |
Structure and binding mode of 4qkx_ligand_frag_0.mol2(FDBF00203)
Important binding residues for 4qkx_ligand_frag_0.mol2(FDBF00203)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4qkx | VAL1114 | -0.99 | -0.89 | -1.88 | 0.23 | -1.65 |
| 4qkx | VAL1117 | -0.82 | 0.30 | -0.52 | -0.58 | -1.10 |
| 4qkx | PHE1193 | -0.77 | -0.23 | -1 | 0.49 | -0.50 |
| 4qkx | SER1207 | -0.10 | -2.01 | -2.11 | 0.88 | -1.23 |
| 4qkx | PHE1289 | -0.59 | 0.29 | -0.3 | -0.16 | -0.46 |
| 4qkx | PHE1290 | -0.70 | -0.30 | -1 | 0.67 | -0.33 |
