Binding information for 4zip_ligand_1_9.mol2(FDBF04331)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4zip_ligand_1_9.mol2 | 4zip | 1 | -6.78 | NC(=O)c1cc(ccc1)C | 10 |
Structure and binding mode of 4zip_ligand_1_9.mol2(FDBF04331)
Important binding residues for 4zip_ligand_1_9.mol2(FDBF04331)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4zip | ILE50 | -0.80 | -0.43 | -1.23 | 0.21 | -1.02 |
| 4zip | GLY27 | -0.70 | -1.30 | -2 | 1.47 | -0.53 |
| 4zip | ALA28 | -1.60 | -0.51 | -2.11 | 0.16 | -1.94 |
| 4zip | ASP29 | -0.80 | -1.75 | -2.55 | 2.08 | -0.47 |
| 4zip | ILE47 | -1.33 | -0.02 | -1.35 | -0.12 | -1.47 |
| 4zip | GLY49 | -0.36 | -1.08 | -1.44 | 0.95 | -0.49 |
| 4zip | ILE84 | -0.47 | -0.02 | -0.49 | -0.00 | -0.49 |
