Binding information for 2whp_ligand_1_0.mol2(FDBF01186)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2whp_ligand_1_0.mol2 | 2whp | 0.755556 | -6.68 | c1(cc[nH+]cc1)C(=O)N | 9 |
Structure and binding mode of 2whp_ligand_1_0.mol2(FDBF01186)
Important binding residues for 2whp_ligand_1_0.mol2(FDBF01186)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2whp | TYR124 | -2.65 | -2.73 | -5.38 | 2.65 | -2.73 |
| 2whp | TRP286 | -3.27 | -2.57 | -5.84 | 2.37 | -3.47 |
| 2whp | LEU289 | -0.30 | -12.52 | -12.82 | 12.42 | -0.40 |
| 2whp | PHE297 | -0.61 | 0.00 | -0.61 | -0.98 | -1.59 |
| 2whp | SER298 | -0.49 | -0.00 | -0.49 | -0.49 | -0.98 |
