Focused On-demand Library for E3 SUMO-protein ligase PIAS3

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q9Y6X2

UPID:

PIAS3_HUMAN

Alternative names:

E3 SUMO-protein transferase PIAS3; Protein inhibitor of activated STAT protein 3

Alternative UPACC:

Q9Y6X2; Q9UFI3

Background:

E3 SUMO-protein ligase PIAS3, also known as Protein inhibitor of activated STAT protein 3, plays a pivotal role in cellular pathways by functioning as an E3-type small ubiquitin-like modifier (SUMO) ligase. It stabilizes the interaction between UBE2I and substrates, acting as a SUMO-tethering factor. PIAS3 is instrumental in transcriptional coregulation, impacting the STAT pathway and steroid hormone signaling pathway. It regulates STAT3 signaling, inhibits STAT3 DNA-binding, and suppresses cell growth. PIAS3 enhances MTA1 sumoylation and influences the sumoylation of CCAR2 and ZFHX3.

Therapeutic significance:

Understanding the role of E3 SUMO-protein ligase PIAS3 could open doors to potential therapeutic strategies.