Focused On-demand Library for E3 ubiquitin-protein ligase TRIM23

Details

Focused On-demand Libraries - Receptor.AI 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 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 screening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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
Receptor.AI
 
UPACC
P36406

UPID:
TRI23_HUMAN

ALTERNATIVE NAMES:
ADP-ribosylation factor domain-containing protein 1; GTP-binding protein ARD-1; RING finger protein 46; RING-type E3 ubiquitin transferase TRIM23; Tripartite motif-containing protein 23

ALTERNATIVE UPACC:
P36406; Q9BZY4; Q9BZY5

BACKGROUND:
The protein E3 ubiquitin-protein ligase TRIM23, with alternative names such as ADP-ribosylation factor domain-containing protein 1 and Tripartite motif-containing protein 23, plays a crucial role in the body's response to viral infections. It achieves this by enabling the dimerization of TBK1 and the phosphorylation of SQSTM1, essential steps in autophagy activation. Its unique mechanism involves 'Lys-27'-linked auto-ubiquitination, which activates its GTPase activity for autophagosome targeting. Furthermore, TRIM23's interaction with human cytomegalovirus protein UL144 triggers TRAF6 auto-ubiquitination, leading to early NF-kappa-B activation during infection.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of E3 ubiquitin-protein ligase TRIM23 could open doors to potential therapeutic strategies.

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