Binding information for 4ezk_ligand_2_0.mol2(FDBF04078)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ezk_ligand_2_0.mol2 | 4ezk | 1 | -5.93 | [N@@H+]1(CC[C@@H](CC1)C(O)(C)C)C | 11 |
Structure and binding mode of 4ezk_ligand_2_0.mol2(FDBF04078)
Important binding residues for 4ezk_ligand_2_0.mol2(FDBF04078)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ezk | MET804 | -1.39 | 0.97 | -0.42 | -0.69 | -1.11 |
| 4ezk | TRP812 | -1.08 | -16.50 | -17.58 | 17.08 | -0.50 |
| 4ezk | THR887 | -0.38 | -2.23 | -2.61 | 1.99 | -0.61 |
