Binding information for 4uyf_ligand_frag_0.mol2(FDBF01230)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4uyf_ligand_frag_0.mol2 | 4uyf | 0.598291 | -7.71 | C[C@H]1CCc2ccccc2N1C(=O)C | 14 |
Structure and binding mode of 4uyf_ligand_frag_0.mol2(FDBF01230)
Important binding residues for 4uyf_ligand_frag_0.mol2(FDBF01230)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4uyf | TRP97 | -0.44 | -0.05 | -0.49 | 0.16 | -0.33 |
| 4uyf | PRO98 | -1.87 | -0.69 | -2.56 | 1.35 | -1.21 |
| 4uyf | PHE99 | -0.77 | -0.21 | -0.98 | 0.34 | -0.63 |
| 4uyf | VAL103 | -1.16 | -0.06 | -1.22 | -0.09 | -1.31 |
| 4uyf | LEU108 | -1.73 | -0.26 | -1.99 | 0.48 | -1.51 |
| 4uyf | LEU110 | -0.64 | 0.16 | -0.48 | 0.06 | -0.43 |
| 4uyf | CYS152 | -0.81 | 0.36 | -0.45 | -0.42 | -0.87 |
| 4uyf | TYR155 | -0.70 | -0.45 | -1.15 | 0.77 | -0.37 |
| 4uyf | ASN156 | -1.11 | -3.64 | -4.75 | 2.90 | -1.86 |
| 4uyf | ILE162 | -2.15 | 0.00 | -2.15 | -0.07 | -2.22 |
