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| Compounds | ΔG (kcal mol−1) | Interacted ligand binding pocket residues |
|---|---|---|
| 5d | −9.834 | Val62, Leu65, Ala66, Ile69, Val83, Val87, Leu88, Cys169, Phe171, Glu172, Met180, Leu250 |
| 6 | −9.17 | Tyr12, Asn70, Phe171, Glu172, Leu250, Tyr271, Ile274 |
| Adenosine (endogenous agonist) | −6.578 | Ala66, Ile69, Val83, Val87, Cys169 |
| DU172 (co-crystalized ligand & receptor antagonist) | −8.763 | Ala66, Phe171, Glu172, Leu250, Leu253, Ile274, His278 |
