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.
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 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 sreening 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.
Our library stands out due to several important features:
partner
Reaxense
upacc
Q8WYN0
UPID:
ATG4A_HUMAN
Alternative names:
AUT-like 2 cysteine endopeptidase; Autophagy-related cysteine endopeptidase 2; Autophagy-related protein 4 homolog A
Alternative UPACC:
Q8WYN0; A6NCH2; B2RAZ7; D3DUY0; O95534; Q5JYY9; Q5JYZ0; Q86VE5; Q96KQ0; Q96KQ1
Background:
Cysteine protease ATG4A, also known as AUT-like 2 cysteine endopeptidase, plays a pivotal role in autophagy, mediating proteolytic activation and delipidation of ATG8 family proteins. This enzyme is essential for the conjugation of ATG8 proteins to phosphatidylethanolamine, a critical step for membrane insertion and autophagy progression. ATG4A exhibits a unique substrate preference and possesses both protease and deubiquitinating-like activities, distinguishing it from its homolog ATG4B by its stronger delipidation capability.
Therapeutic significance:
Understanding the role of Cysteine protease ATG4A could open doors to potential therapeutic strategies.