Binding information for 4uyg_ligand_frag_0.mol2(FDBF01230)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4uyg_ligand_frag_0.mol2 | 4uyg | 0.598291 | -7.75 | C[C@H]1CCc2ccccc2N1C(=O)C | 14 |
Structure and binding mode of 4uyg_ligand_frag_0.mol2(FDBF01230)
Important binding residues for 4uyg_ligand_frag_0.mol2(FDBF01230)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4uyg | TRP370 | -0.57 | -0.02 | -0.59 | 0.13 | -0.47 |
| 4uyg | PRO371 | -1.77 | -0.69 | -2.46 | 1.36 | -1.10 |
| 4uyg | PHE372 | -0.76 | -0.14 | -0.9 | 0.30 | -0.60 |
| 4uyg | VAL376 | -0.66 | -0.04 | -0.7 | -0.15 | -0.85 |
| 4uyg | LEU381 | -1.45 | -0.34 | -1.79 | 0.55 | -1.24 |
| 4uyg | CYS425 | -0.92 | 0.78 | -0.14 | -0.54 | -0.67 |
| 4uyg | TYR428 | -0.71 | -0.47 | -1.18 | 0.76 | -0.41 |
| 4uyg | ASN429 | -0.79 | -4.33 | -5.12 | 2.80 | -2.32 |
| 4uyg | VAL435 | -1.71 | -0.04 | -1.75 | -0.14 | -1.89 |
