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Affinity and interactions of CGA and validation compounds (iCRT14 and C2) with β-catenin at the biding (US) and allosteric (AS) sites.
| Protein | Compound | Vina Score (Kcal/mol) | Protein-Ligand Interactions | ||
|---|---|---|---|---|---|
| Hydrogen Bonds | π Interactions | Hydrophobic Interactions | |||
| β-catenin AS | CGA | −5.5 | ARG587 | ||
| ASP583 | |||||
| HIS585 | |||||
| PRO521 | |||||
| HIS524 | |||||
| ALA525 | |||||
| GLN623 | |||||
| C2 | −4.6 | ARG587 | |||
| ASP583 | |||||
| VAL584 | |||||
| β-catenin US | CGA | −6.5 | ASN430 | HIS470 | ARG469 |
| LYS435 | |||||
| ARG474 | |||||
| ASN516 | |||||
| SER473 | |||||
| iCRT14 | −5.3 | ARG469 | ARG474 ARG515 |
||
| HIS470 | |||||
| LYS508 | |||||
