Binding information for 4ypf_ligand.mol2(FDBF02453)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ypf_ligand.mol2 | 4ypf | 0.931034 | -6.76 | c1c(N)cc2ccccc2n1 | 12 |
Structure and binding mode of 4ypf_ligand.mol2(FDBF02453)
Important binding residues for 4ypf_ligand.mol2(FDBF02453)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ypf | ILE106 | -0.51 | -0.05 | -0.56 | 0.04 | -0.51 |
| 4ypf | CYS154 | -0.69 | 0.38 | -0.31 | -0.19 | -0.50 |
| 4ypf | TRP155 | -0.91 | -0.95 | -1.86 | 1.08 | -0.79 |
| 4ypf | ARG165 | -1.10 | 1.03 | -0.07 | -0.35 | -0.42 |
| 4ypf | ARG166 | -0.68 | 0.04 | -0.64 | 0.12 | -0.52 |
| 4ypf | GLU167 | -0.48 | -0.95 | -1.43 | 0.69 | -0.73 |
| 4ypf | HIS168 | -3.23 | 0.51 | -2.72 | 0.86 | -1.86 |
