Binding information for 4ceb_ligand_3_74.mol2(FDBF00946)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ceb_ligand_3_74.mol2 | 4ceb | 0.860465 | -6.13 | C(=O)NCc1ccc(cc1)OC | 12 |
Structure and binding mode of 4ceb_ligand_3_74.mol2(FDBF00946)
Important binding residues for 4ceb_ligand_3_74.mol2(FDBF00946)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ceb | GLN168 | -0.16 | -3.36 | -3.52 | 2.90 | -0.61 |
| 4ceb | ALA169 | -0.41 | -0.21 | -0.62 | 0.26 | -0.36 |
| 4ceb | THR174 | -0.60 | 0.12 | -0.48 | 0.03 | -0.46 |
| 4ceb | ALA98 | -0.44 | -0.65 | -1.09 | 0.53 | -0.57 |
| 4ceb | TYR99 | -0.55 | 0.06 | -0.49 | 0.12 | -0.38 |
| 4ceb | LEU102 | -0.72 | 0.28 | -0.44 | -0.17 | -0.61 |
| 4ceb | THR125 | -0.77 | -0.20 | -0.97 | 0.46 | -0.50 |
| 4ceb | ALA128 | -0.82 | -0.32 | -1.14 | 0.07 | -1.06 |
| 4ceb | ALA129 | -0.93 | -0.31 | -1.24 | 0.22 | -1.02 |
| 4ceb | TRP132 | -0.50 | -0.06 | -0.56 | 0.17 | -0.38 |
