Focused On-demand Library for Metalloreductase STEAP3

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.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Reaxense helps in synthesizing and delivering these compounds.


The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.


We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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
Receptor.AI
 
UPACC
Q658P3

UPID:
STEA3_HUMAN

ALTERNATIVE NAMES:
Dudulin-2; Six-transmembrane epithelial antigen of prostate 3; Tumor suppressor-activated pathway protein 6; pHyde

ALTERNATIVE UPACC:
Q658P3; A8K6E3; Q4VBR2; Q4ZG36; Q53SQ8; Q7Z389; Q86SF6; Q8NEW6; Q8TDP3; Q8TF03; Q9NVB5

BACKGROUND:
The protein Metalloreductase STEAP3, known by various names including Dudulin-2 and pHyde, is essential for iron and copper balance within the body. It acts by reducing Fe(3+) to Fe(2+) and Cu(2+) to Cu(1+), using NADP(+) as an acceptor. This activity is vital for the efficient uptake of iron in erythroid cells, impacting erythroid iron homeostasis. Moreover, STEAP3's potential role in apoptosis and cell cycle progression through its interaction with p53/TP53, as well as its contribution to exosome secretion, highlights its multifunctional nature.

THERAPEUTIC SIGNIFICANCE:
Given its pivotal role in iron homeostasis and its association with Anemia, hypochromic microcytic, with iron overload 2, Metalloreductase STEAP3 holds significant therapeutic potential. This disease is characterized by abnormal hemoglobin content, severe anemia, and massive hepatic iron deposition, emphasizing the critical role of STEAP3 in erythroid iron homeostasis. Understanding the function of Metalloreductase STEAP3 could lead to the development of effective therapeutic strategies for managing iron-related disorders.

Looking for more information on this library or underlying technology? Fill out the form below and we will be in touch with all the details you need.