Binding information for 4hfp_ligand_2_11.mol2(FDBF00195)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4hfp_ligand_2_11.mol2 | 4hfp | 0.888889 | -6.85 | C(C(=O)N1[C@H](C[C@@H](CC1)C)C(=O)O)C | 14 |
Structure and binding mode of 4hfp_ligand_2_11.mol2(FDBF00195)
Important binding residues for 4hfp_ligand_2_11.mol2(FDBF00195)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4hfp | HIS57 | -1.50 | -21.07 | -22.57 | 21.78 | -0.80 |
| 4hfp | TYR60A | -0.93 | -0.21 | -1.14 | 0.70 | -0.44 |
| 4hfp | TRP60D | -1.06 | 0.05 | -1.01 | 0.55 | -0.46 |
| 4hfp | LEU99 | -0.58 | 0.06 | -0.52 | -0.07 | -0.59 |
| 4hfp | ALA195 | -0.39 | -1.83 | -2.22 | 1.65 | -0.57 |
| 4hfp | TRP215 | -1.05 | -3.34 | -4.39 | 2.37 | -2.01 |
| 4hfp | GLY216 | -1.00 | 1.40 | 0.4 | -1.00 | -0.60 |
