Binding information for 4qkx_ligand_3_74.mol2(FDBF03582)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qkx_ligand_3_74.mol2 | 4qkx | 1 | -6.52 | Cc1cc(c(cc1)O)OC | 10 |
Structure and binding mode of 4qkx_ligand_3_74.mol2(FDBF03582)
Important binding residues for 4qkx_ligand_3_74.mol2(FDBF03582)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4qkx | ILE1094 | -0.51 | -0.23 | -0.74 | 0.24 | -0.50 |
| 4qkx | TRP1109 | -0.89 | -0.23 | -1.12 | 0.63 | -0.50 |
| 4qkx | ILE1309 | -0.95 | -0.36 | -1.31 | 0.18 | -1.13 |
| 4qkx | TYR1316 | -0.62 | -0.42 | -1.04 | 0.69 | -0.35 |
