Binding information for 4ipf_ligand_2_28.mol2(FDBF01909)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ipf_ligand_2_28.mol2 | 4ipf | 0.463768 | -5.65 | CC[N@@H+]1CCN(C(=O)N2[C@H]([C@H]([NH2+]C2)C)C)CC1 | 17 |
Structure and binding mode of 4ipf_ligand_2_28.mol2(FDBF01909)
Important binding residues for 4ipf_ligand_2_28.mol2(FDBF01909)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ipf | LEU50 | -0.60 | -0.51 | -1.11 | 0.77 | -0.34 |
| 4ipf | TYR51 | -0.80 | 0.47 | -0.33 | -0.17 | -0.51 |
| 4ipf | GLY54 | -0.47 | -0.24 | -0.71 | -0.55 | -1.26 |
| 4ipf | MET58 | -1.03 | 0.36 | -0.67 | -0.39 | -1.06 |
| 4ipf | ASP64 | -0.01 | -45.48 | -45.49 | 45.01 | -0.48 |
| 4ipf | VAL89 | -0.80 | -1.28 | -2.08 | 1.55 | -0.53 |
