Binding information for 4ipf_ligand_1_3.mol2(FDBF01909)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ipf_ligand_1_3.mol2 | 4ipf | 0.463768 | -5.67 | N1([C@H]([C@H]([NH2+]C1)C)C)C(=O)N1CC[N@H+](CC1)C | 16 |
Structure and binding mode of 4ipf_ligand_1_3.mol2(FDBF01909)
Important binding residues for 4ipf_ligand_1_3.mol2(FDBF01909)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ipf | LEU50 | -0.60 | -0.53 | -1.13 | 0.79 | -0.34 |
| 4ipf | TYR51 | -0.80 | 0.45 | -0.35 | -0.17 | -0.52 |
| 4ipf | GLY54 | -0.47 | -0.23 | -0.7 | -0.55 | -1.25 |
| 4ipf | MET58 | -1.01 | 0.37 | -0.64 | -0.42 | -1.06 |
| 4ipf | ASP64 | -0.01 | -45.61 | -45.62 | 45.13 | -0.49 |
| 4ipf | VAL89 | -0.79 | -1.27 | -2.06 | 1.54 | -0.52 |
