Focused On-demand Library for Histone acetyltransferase KAT7

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by Reaxense.


Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.


Our top-notch dedicated system is used to design specialised 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.


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
Receptor.AI
 
UPACC
O95251

UPID:
KAT7_HUMAN

ALTERNATIVE NAMES:
Histone acetyltransferase binding to ORC1; Lysine acetyltransferase 7; MOZ, YBF2/SAS3, SAS2 and TIP60 protein 2

ALTERNATIVE UPACC:
O95251; B3KN74; B4DF85; B4DFB4; B4DFE0; B4DGY4; E7ER15; G5E9K7

BACKGROUND:
The enzyme Histone acetyltransferase KAT7, with alternative names such as MOZ, YBF2/SAS3, SAS2, and TIP60 protein 2, is integral to the acetylation of histone H3 at 'Lys-14' and histone H4 at 'Lys-5', 'Lys-8', and 'Lys-12'. This modification plays a key role in regulating transcription, DNA replication, and cell differentiation. KAT7's activity is essential for hematopoiesis, T-cell development, and centromeric CENPA assembly.

THERAPEUTIC SIGNIFICANCE:
The central role of Histone acetyltransferase KAT7 in acute myeloid leukemia (AML) through the regulation of leukemia stem cell maintenance underscores its therapeutic potential. Targeting KAT7-mediated acetylation pathways could offer novel strategies for the treatment of leukemia and other malignancies.

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