Focused On-demand Library for Copper-transporting ATPase 1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

We employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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.