Binding information for 2w7x_ligand_frag_1.mol2(FDBF00171)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2w7x_ligand_frag_1.mol2 | 2w7x | 0.657143 | -6.91 | c1ccc(cc1)C(=N)C | 9 |
Structure and binding mode of 2w7x_ligand_frag_1.mol2(FDBF00171)
Important binding residues for 2w7x_ligand_frag_1.mol2(FDBF00171)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2w7x | VAL234 | -0.41 | 0.04 | -0.37 | -0.12 | -0.49 |
| 2w7x | LYS249 | -2.16 | -0.30 | -2.46 | 1.58 | -0.88 |
| 2w7x | ILE251 | -0.33 | -0.04 | -0.37 | 0.02 | -0.35 |
| 2w7x | ILE299 | -0.65 | -0.08 | -0.73 | 0.41 | -0.32 |
| 2w7x | LEU301 | -0.53 | 0.09 | -0.44 | -0.05 | -0.50 |
| 2w7x | LEU354 | -0.50 | 0.02 | -0.48 | -0.06 | -0.54 |
| 2w7x | THR367 | -1.38 | -1.57 | -2.95 | 1.95 | -1.00 |
| 2w7x | ASP368 | -1.58 | 1.38 | -0.2 | -1.07 | -1.28 |
| 2w7x | PHE369 | -0.31 | -0.17 | -0.48 | 0.15 | -0.33 |
