Focused On-demand Library for V-type proton ATPase subunit S1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

Our top-notch dedicated system is used to design specialised 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.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

Q15904

UPID:

VAS1_HUMAN

Alternative names:

Protein XAP-3; V-ATPase Ac45 subunit; V-ATPase S1 accessory protein; Vacuolar proton pump subunit S1

Alternative UPACC:

Q15904; A6ZKI4; Q8NBT4; Q9H0C7

Background:

The V-type proton ATPase subunit S1, known by alternative names such as Protein XAP-3, V-ATPase Ac45 subunit, and Vacuolar proton pump subunit S1, plays a crucial role in cellular processes. It functions as an accessory subunit of the proton-transporting vacuolar (V)-ATPase protein pump, essential for the acidification of secretory vesicles. This protein is involved in membrane trafficking, Ca(2+)-dependent membrane fusion, and plays a probable role in the assembly of the V-type ATPase complex. Additionally, it is implicated in intracellular iron homeostasis and the regulation of dense-core secretory granules' acidification in islets of Langerhans cells.

Therapeutic significance:

Immunodeficiency 47, a complex syndrome characterized by hypogammaglobulinemia, recurrent bacterial infections, and liver disease, is linked to variants affecting the V-type proton ATPase subunit S1 gene. Understanding the role of this protein could pave the way for innovative therapeutic strategies targeting this immunodeficiency.