Binding information for 2xk9_ligand_frag_1.mol2(FDBF00176)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xk9_ligand_frag_1.mol2 | 2xk9 | 0.547619 | -6.88 | c1ccc(cc1)C(=N)C | 9 |
Structure and binding mode of 2xk9_ligand_frag_1.mol2(FDBF00176)
Important binding residues for 2xk9_ligand_frag_1.mol2(FDBF00176)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2xk9 | VAL234 | -0.48 | 0.04 | -0.44 | -0.13 | -0.57 |
| 2xk9 | LYS249 | -2.23 | -1.48 | -3.71 | 2.51 | -1.20 |
| 2xk9 | LEU301 | -0.37 | 0.11 | -0.26 | -0.09 | -0.34 |
| 2xk9 | LEU354 | -0.46 | 0.03 | -0.43 | -0.07 | -0.50 |
| 2xk9 | THR367 | -1.33 | -1.46 | -2.79 | 1.91 | -0.88 |
| 2xk9 | ASP368 | -1.61 | 0.67 | -0.94 | -0.09 | -1.02 |
| 2xk9 | PHE369 | -0.30 | -0.15 | -0.45 | 0.14 | -0.32 |
