Focused On-demand Library for Histone acetyltransferase KAT6A

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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best 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

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

Q92794

UPID:

KAT6A_HUMAN

Alternative names:

MOZ, YBF2/SAS3, SAS2 and TIP60 protein 3; Monocytic leukemia zinc finger protein; Runt-related transcription factor-binding protein 2; Zinc finger protein 220

Alternative UPACC:

Q92794; Q76L81

Background:

Histone acetyltransferase KAT6A, also known as MOZ, YBF2/SAS3, SAS2, and TIP60 protein 3, plays a pivotal role in chromatin remodeling and gene expression regulation. It acetylates lysine residues in histone H3 and H4, contributing to the transcriptional activation of genes. KAT6A is a component of the MOZ/MORF complex, enhancing its histone H3 acetyltransferase activity. It also serves as a transcriptional coactivator for RUNX1 and RUNX2 and modifies p53/TP53, influencing its transcriptional activity.

Therapeutic significance:

KAT6A's mutation is linked to Arboleda-Tham syndrome, characterized by intellectual disability and delayed development. Understanding KAT6A's role could unveil new therapeutic strategies for this genetic disorder.