Binding information for 4zip_ligand_3_329.mol2(FDBF05738)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4zip_ligand_3_329.mol2 | 4zip | 0.97561 | -7.18 | CCNC(=O)c1cc(ccc1)C | 12 |
Structure and binding mode of 4zip_ligand_3_329.mol2(FDBF05738)
Important binding residues for 4zip_ligand_3_329.mol2(FDBF05738)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4zip | ILE50 | -0.85 | -0.46 | -1.31 | 0.23 | -1.08 |
| 4zip | ILE84 | -0.42 | 0.08 | -0.34 | -0.16 | -0.51 |
| 4zip | GLY27 | -1.09 | -1.29 | -2.38 | 1.58 | -0.80 |
| 4zip | ALA28 | -1.71 | -0.51 | -2.22 | 0.18 | -2.03 |
| 4zip | ASP29 | -0.82 | -1.63 | -2.45 | 2.01 | -0.44 |
| 4zip | ILE47 | -1.34 | -0.03 | -1.37 | -0.12 | -1.49 |
| 4zip | GLY49 | -0.41 | -1.08 | -1.49 | 0.94 | -0.56 |
| 4zip | ILE84 | -0.50 | -0.03 | -0.53 | -0.00 | -0.53 |
