Binding information for 2x24_ligand_2_22.mol2(FDBF01194)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2x24_ligand_2_22.mol2 | 2x24 | 0.590909 | -6.95 | CNC(=O)c1ccnc2ccccc12 | 14 |
Structure and binding mode of 2x24_ligand_2_22.mol2(FDBF01194)
Important binding residues for 2x24_ligand_2_22.mol2(FDBF01194)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2x24 | LEU554 | -1.51 | -1.92 | -3.43 | 0.97 | -2.46 |
| 2x24 | GLU557 | -1.52 | 0.80 | -0.72 | -0.25 | -0.97 |
| 2x24 | GLY558 | -1.50 | -1.03 | -2.53 | 1.13 | -1.41 |
| 2x24 | ALA289 | -1.14 | 0.06 | -1.08 | -0.05 | -1.13 |
| 2x24 | LYS292 | -0.93 | 0.30 | -0.63 | -0.14 | -0.77 |
| 2x24 | VAL293 | -0.83 | 0.02 | -0.81 | -0.10 | -0.92 |
