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.

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 high-tech, dedicated method is applied to construct targeted 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.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

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.