Binding information for 4ryg_ligand_5_151.mol2(FDBF01194)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ryg_ligand_5_151.mol2 | 4ryg | 0.595506 | -6.85 | C(Oc1cccc(c1)C(=O)NC)C | 13 |
Structure and binding mode of 4ryg_ligand_5_151.mol2(FDBF01194)
Important binding residues for 4ryg_ligand_5_151.mol2(FDBF01194)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ryg | GLN13 | -1.25 | 0.00 | -1.25 | 0.24 | -1.00 |
| 4ryg | VAL30 | -0.67 | 0.09 | -0.58 | -0.16 | -0.74 |
| 4ryg | TYR75 | -0.91 | -0.39 | -1.3 | 0.53 | -0.77 |
| 4ryg | PRO111 | -0.57 | 0.15 | -0.42 | 0.03 | -0.39 |
| 4ryg | PHE112 | -0.40 | -0.06 | -0.46 | 0.10 | -0.36 |
| 4ryg | ALA115 | -0.23 | -0.00 | -0.23 | -0.08 | -0.31 |
| 4ryg | PHE117 | -1.45 | -1.04 | -2.49 | 1.37 | -1.12 |
| 4ryg | GLY217 | -0.90 | -0.63 | -1.53 | 1.19 | -0.34 |
| 4ryg | ALA218 | -0.45 | -0.39 | -0.84 | 0.54 | -0.31 |
