Binding information for 2f94_ligand_5_50.mol2(FDBF00073)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2f94_ligand_5_50.mol2 | 2f94 | 1 | -6.12 | C(C)[N@H+](CCC)C | 7 |
Structure and binding mode of 2f94_ligand_5_50.mol2(FDBF00073)
Important binding residues for 2f94_ligand_5_50.mol2(FDBF00073)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2f94 | PHE99 | -0.94 | -0.21 | -1.15 | 0.50 | -0.65 |
| 2f94 | LEU100 | -0.76 | -0.27 | -1.03 | 0.22 | -0.80 |
| 2f94 | ASP103 | -0.90 | -29.98 | -30.88 | 28.27 | -2.61 |
| 2f94 | ASP107 | -0.10 | -35.16 | -35.26 | 33.98 | -1.28 |
| 2f94 | THR201 | -0.30 | -3.18 | -3.48 | 1.91 | -1.57 |
| 2f94 | TYR204 | -0.90 | 15.99 | 15.09 | -15.97 | -0.88 |
