Focused On-demand Library for Actin-histidine N-methyltransferase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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 effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

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

Fig. 1. The sreening 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.

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

Q86TU7

UPID:

SETD3_HUMAN

Alternative names:

Protein-L-histidine N-tele-methyltransferase; SET domain-containing protein 3

Alternative UPACC:

Q86TU7; A0PJU3; A5PLP0; B4DZE8; Q0VAQ2; Q659C0; Q86TU8; Q96GY9; Q9H5U5

Background:

Actin-histidine N-methyltransferase, also known as Protein-L-histidine N-tele-methyltransferase and SET domain-containing protein 3, plays a crucial role in cellular processes. It specifically mediates 3-methylhistidine methylation of actin at 'His-73', a modification essential for smooth muscle contraction during labor. This enzyme's unique activity focuses on histidine methylation of actin, distinguishing it from protein-lysine N-methyltransferases.

Therapeutic significance:

Understanding the role of Actin-histidine N-methyltransferase could open doors to potential therapeutic strategies. Its pivotal function in smooth muscle contraction highlights its importance in reproductive health and labor, suggesting avenues for research in labor induction and prevention of preterm birth.