Structure-based drug design methods for identifying...

Details Structure-based drug design methods for identifying... Structure-based drug design methods for identifying...

C - Chemistry, Metallurgy

12

Q

C12Q 1/37 (2006.01) C12N 9/00 (2006.01)

Patent

CA 2451837

The invention is based on the discovery that certain small molecules can bind to the ATP binding site of D-Ala-D-Ala ligase, even in the absence of the enzyme's substrate, and can cause a conformational change in the enzyme structure similar to that which occurs upon binding of ATP and substrate to the enzyme. Without wishing to be bound by any theory, it is believed that such a conformational change is required for either activation or inhibition of the enzyme. The information obtained from this discovery has enabled identification of key interactions in the active site of the enzyme, as well as the design and opimization of inhibitors.

Selon l'invention, on a déterminé que certaines petites molécules peuvent se lier au site de liaison d'ATP de D-Ala-D-Ala ligase, même en l'absence du substrat de l'enzyme, et peuvent provoquer dans la structure de l'enzyme une modification de la conformation similaire à celle survenant lors de la liaison d'ATP et du substrat à l'enzyme. Indépendamment de toute théorie, la présente invention énonce qu'une telle modification de la conformation est nécessaire à l'activation ou à l'inhibition de l'enzyme. Ainsi, la présente invention a permis d'identifier des interactions clé dans le site actif de l'enzyme, et de développer et d'optimiser des inhibiteurs.

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