Binding information for 1ceb_ligand_frag_0.mol2(FDBF00392)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ceb_ligand_frag_0.mol2 | 1ceb | 0.689655 | -6.89 | C1(CCCCC1)C(=O)O | 9 |
Structure and binding mode of 1ceb_ligand_frag_0.mol2(FDBF00392)
Important binding residues for 1ceb_ligand_frag_0.mol2(FDBF00392)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ceb | PRO33 | -0.12 | -2.54 | -2.66 | 2.10 | -0.57 |
| 1ceb | ARG34 | 0.42 | -52.56 | -52.14 | 44.75 | -7.38 |
| 1ceb | PHE35 | -1.11 | -0.13 | -1.24 | 0.33 | -0.92 |
| 1ceb | TRP61 | -1.44 | -14.55 | -15.99 | 15.23 | -0.75 |
| 1ceb | ARG70 | 0.08 | -62.38 | -62.3 | 55.79 | -6.50 |
| 1ceb | TYR71 | -1.40 | 0.11 | -1.29 | 0.90 | -0.39 |
