Binding information for 2upj_ligand_4_285.mol2(FDBF01732)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2upj_ligand_4_285.mol2 | 2upj | 0.816327 | -7.04 | C(C)C(=O)Nc1cccc(c1)C | 12 |
Structure and binding mode of 2upj_ligand_4_285.mol2(FDBF01732)
Important binding residues for 2upj_ligand_4_285.mol2(FDBF01732)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2upj | GLY27 | -0.51 | 0.43 | -0.08 | -0.46 | -0.54 |
| 2upj | ALA28 | -1.51 | -2.08 | -3.59 | 0.63 | -2.96 |
| 2upj | ASP29 | -1.04 | 0.29 | -0.75 | -0.49 | -1.24 |
| 2upj | ILE47 | -1.30 | 0.85 | -0.45 | -0.52 | -0.97 |
| 2upj | GLY48 | -0.75 | -1.74 | -2.49 | 2.16 | -0.33 |
| 2upj | GLY49 | -0.63 | -0.46 | -1.09 | 0.55 | -0.54 |
| 2upj | ILE84 | -0.57 | 0.01 | -0.56 | -0.03 | -0.59 |
| 2upj | ILE50 | -0.86 | -0.17 | -1.03 | 0.07 | -0.96 |
