Binding information for 1qca_ligand.mol2(FDBF00271)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1qca_ligand.mol2 | 1qca | 0.630952 | -10.23 | C1C[C@H]([C@H]([C@@H]2CC[C@]3([C@H]([C@@]12C)[C@@H](C[C@@H]1[C@@]3(C[C@@H](/C/1=C(\CCC=C(C)C)/C(=O)O)OC(=O)C)C)O)C)C)O | 38 |
Structure and binding mode of 1qca_ligand.mol2(FDBF00271)
Important binding residues for 1qca_ligand.mol2(FDBF00271)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1qca | CYS92 | -1.26 | -1.01 | -2.27 | 1.36 | -0.91 |
| 1qca | THR94 | -0.64 | -0.43 | -1.07 | 0.58 | -0.49 |
| 1qca | PHE103 | -1.23 | -11.51 | -12.74 | 11.98 | -0.76 |
| 1qca | ALA105 | -0.91 | -0.14 | -1.05 | 0.06 | -0.99 |
| 1qca | HIS144 | -1.05 | -0.67 | -1.72 | 1.21 | -0.51 |
| 1qca | SER148 | -0.79 | 0.06 | -0.73 | 0.39 | -0.34 |
| 1qca | VAL172 | -1.00 | -0.36 | -1.36 | 0.24 | -1.12 |
