Binding information for 2kfx_ligand_2_0.mol2(FDBF00473)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2kfx_ligand_2_0.mol2 | 2kfx | 0.43 | -7.61 | CNS(=O)(=O)c1cccc2c1cccc2Cl | 16 |
Structure and binding mode of 2kfx_ligand_2_0.mol2(FDBF00473)
Important binding residues for 2kfx_ligand_2_0.mol2(FDBF00473)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2kfx | PHE20 | -0.71 | 0.31 | -0.4 | -0.13 | -0.52 |
| 2kfx | ALA23 | -0.49 | -0.36 | -0.85 | -0.00 | -0.85 |
| 2kfx | PHE24 | -1.05 | -0.23 | -1.28 | 0.48 | -0.79 |
| 2kfx | PHE27 | -2.43 | -0.12 | -2.55 | 0.83 | -1.73 |
| 2kfx | LEU41 | -0.71 | 0.26 | -0.45 | 0.11 | -0.34 |
| 2kfx | VAL44 | -0.29 | -0.95 | -1.24 | 0.84 | -0.40 |
| 2kfx | MET45 | -0.60 | 0.98 | 0.38 | -0.78 | -0.40 |
| 2kfx | VAL72 | -0.66 | -0.22 | -0.88 | 0.14 | -0.75 |
| 2kfx | PHE77 | -1.52 | -0.31 | -1.83 | 0.74 | -1.10 |
| 2kfx | MET80 | -0.37 | 1.00 | 0.63 | -1.01 | -0.38 |
| 2kfx | MET81 | -0.58 | -0.70 | -1.28 | 0.95 | -0.33 |
