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  • Title: Identification of productive inhibitor binding orientation in fatty acid amide hydrolase (FAAH) by QM/MM mechanistic modelling.
    Author: Lodola A, Mor M, Rivara S, Christov C, Tarzia G, Piomelli D, Mulholland AJ.
    Journal: Chem Commun (Camb); 2008 Jan 14; (2):214-6. PubMed ID: 18092091.
    Abstract:
    Modelling of the mechanism of covalent adduct formation by the inhibitor O-arylcarbamate URB524 in FAAH shows that only one of the two possible inhibitor binding orientations is consistent with the experimentally observed irreversible carbamoylation of the nucleophile serine: this is a potentially crucial insight for designing new covalent inhibitors of this promising drug target.
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