Binding information for 2xae_ligand_1_3.mol2(FDBF00205)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xae_ligand_1_3.mol2 | 2xae | 1 | -6.82 | Cc1ccc(cc1)Cl | 8 |
Structure and binding mode of 2xae_ligand_1_3.mol2(FDBF00205)
Important binding residues for 2xae_ligand_1_3.mol2(FDBF00205)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2xae | ILE136 | -0.81 | 0.08 | -0.73 | -0.07 | -0.80 |
| 2xae | PRO137 | -0.60 | 0.21 | -0.39 | -0.06 | -0.45 |
| 2xae | LEU160 | -0.33 | 0.53 | 0.2 | -0.54 | -0.34 |
| 2xae | LEU214 | -2.00 | -0.83 | -2.83 | 0.64 | -2.19 |
| 2xae | ALA218 | -0.33 | 0.25 | -0.08 | -0.31 | -0.39 |
| 2xae | ARG221 | -0.39 | -1.30 | -1.69 | 0.97 | -0.72 |
