Focused On-demand Library for Heparan sulfate glucosamine 3-O-sulfotransferase 3A1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

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.

We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

Q9Y663

UPID:

HS3SA_HUMAN

Alternative names:

Heparan sulfate D-glucosaminyl 3-O-sulfotransferase 3A1

Alternative UPACC:

Q9Y663; A8K7N2

Background:

Heparan sulfate glucosamine 3-O-sulfotransferase 3A1, alternatively known as Heparan sulfate D-glucosaminyl 3-O-sulfotransferase 3A1, plays a crucial role in modifying heparan sulfate. This enzyme utilizes 3'-phospho-5'-adenylyl sulfate to catalyze the transfer of a sulfo group, impacting the interaction between heparan sulfate and various biological molecules. Notably, it facilitates the binding of Herpes simplex virus-1 to cells, influencing viral entry without affecting heparan sulfate's anticoagulant properties.

Therapeutic significance:

Understanding the role of Heparan sulfate glucosamine 3-O-sulfotransferase 3A1 could open doors to potential therapeutic strategies, particularly in the context of viral infections such as Herpes simplex virus-1. Targeting this enzyme's function may offer a novel approach to preventing viral entry into cells.