Binding information for 2zzu_ligand_3_442.mol2(FDBF00706)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2zzu_ligand_3_442.mol2 | 2zzu | 0.515152 | -6.02 | O([C@H]1CC[C@@H]2[C@H](C1)[C@@H](C[NH2+]2)C)C | 12 |
Structure and binding mode of 2zzu_ligand_3_442.mol2(FDBF00706)
Important binding residues for 2zzu_ligand_3_442.mol2(FDBF00706)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2zzu | SER170H | -1.25 | -0.57 | -1.82 | 0.45 | -1.38 |
| 2zzu | PRO170I | -1.74 | -0.47 | -2.21 | 0.63 | -1.59 |
| 2zzu | TRP215 | -0.79 | 0.18 | -0.61 | 0.28 | -0.33 |
| 2zzu | GLN217 | -1.15 | -3.29 | -4.44 | 3.97 | -0.47 |
