Focused On-demand Library for Copper-transporting ATPase 1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

Q04656

UPID:

ATP7A_HUMAN

Alternative names:

Copper pump 1; Menkes disease-associated protein

Alternative UPACC:

Q04656; B1AT72; O00227; O00745; Q9BYY8

Background:

Copper-transporting ATPase 1, also known as Menkes disease-associated protein, is a pivotal ATP-driven copper ion pump. It maintains intracellular copper homeostasis by transferring Cu(+) ions across membranes, crucial for the function of several copper-dependent enzymes. Its activity is linked to ATP hydrolysis, undergoing conformational changes to facilitate copper transport from the cytoplasmic to the lumenal side.

Therapeutic significance:

This protein's dysfunction is associated with severe disorders like Menkes disease, Occipital horn syndrome, and Distal spinal muscular atrophy, X-linked, 3. These conditions underscore the protein's critical role in copper metabolism and neural function, highlighting the potential for targeted therapeutic interventions to correct copper transport deficiencies.