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 top-notch dedicated system is used to design specialised libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.
Our library distinguishes itself through several key aspects:
partner
Reaxense
upacc
Q9UJ83
UPID:
HACL1_HUMAN
Alternative names:
2-hydroxyphytanoyl-CoA lyase; Phytanoyl-CoA 2-hydroxylase 2
Alternative UPACC:
Q9UJ83; B4DWI1; B4DXI5; E9PEN4; Q9BV42; Q9P0A2
Background:
2-hydroxyacyl-CoA lyase 1, also known as 2-hydroxyphytanoyl-CoA lyase and Phytanoyl-CoA 2-hydroxylase 2, plays a pivotal role in fatty acid metabolism. It is crucial for the cleavage reaction in fatty acid alpha-oxidation in a thiamine pyrophosphate-dependent manner. This enzyme is involved in the degradation of 3-methyl-branched fatty acids, such as phytanic acid, and in the shortening of 2-hydroxy long-chain fatty acids, contributing significantly to the biosynthesis of heptadecanal in the liver.
Therapeutic significance:
Understanding the role of 2-hydroxyacyl-CoA lyase 1 could open doors to potential therapeutic strategies.