Binding information for 5afv_ligand_4_2.mol2(FDBF02591)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5afv_ligand_4_2.mol2 | 5afv | 0.4 | -6.63 | CN1CN(NCc2ccccc2)C=N1 | 14 |
Structure and binding mode of 5afv_ligand_4_2.mol2(FDBF02591)
Important binding residues for 5afv_ligand_4_2.mol2(FDBF02591)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5afv | TYR354 | -3.09 | -0.29 | -3.38 | 1.58 | -1.80 |
| 5afv | TRP420 | -1.83 | 1.13 | -0.7 | 0.29 | -0.41 |
| 5afv | PHE435 | -1.07 | -0.44 | -1.51 | 0.71 | -0.80 |
| 5afv | ARG444 | -0.26 | -0.78 | -1.04 | 0.54 | -0.50 |
