Binding information for 4ypf_ligand_frag_0.mol2(FDBF01635)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ypf_ligand_frag_0.mol2 | 4ypf | 0.758621 | -6.76 | c1c(cc2ccccc2n1)N | 11 |
Structure and binding mode of 4ypf_ligand_frag_0.mol2(FDBF01635)
Important binding residues for 4ypf_ligand_frag_0.mol2(FDBF01635)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ypf | ILE106 | -0.51 | -0.04 | -0.55 | 0.04 | -0.51 |
| 4ypf | CYS154 | -0.69 | 0.37 | -0.32 | -0.19 | -0.51 |
| 4ypf | TRP155 | -0.92 | -0.94 | -1.86 | 1.07 | -0.78 |
| 4ypf | ARG165 | -1.10 | 1.03 | -0.07 | -0.35 | -0.42 |
| 4ypf | ARG166 | -0.68 | 0.04 | -0.64 | 0.13 | -0.52 |
| 4ypf | GLU167 | -0.48 | -0.94 | -1.42 | 0.69 | -0.73 |
| 4ypf | HIS168 | -3.23 | 0.51 | -2.72 | 0.87 | -1.86 |
