Focused On-demand Library for Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial

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.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. 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 employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening 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
Receptor.AI
 
UPACC
P36957

UPID:
ODO2_HUMAN

ALTERNATIVE NAMES:
2-oxoglutarate dehydrogenase complex component E2; Dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase complex; E2K

ALTERNATIVE UPACC:
P36957; B7Z5W8; E7ESY5; Q7LDY7; Q9BQ32

BACKGROUND:
E2K, alternatively named 2-oxoglutarate dehydrogenase complex component E2, is integral to the mitochondrial 2-oxoglutarate dehydrogenase complex. This enzyme complex is vital for converting 2-oxoglutarate into succinyl-CoA and CO2, a key step in the citric acid cycle. E2K's function extends beyond the mitochondria to the nucleus, where it contributes to histone modification through lysine succinylation, highlighting its dual role in cellular energy production and epigenetic regulation.

THERAPEUTIC SIGNIFICANCE:
Given its critical role in both metabolic pathways and gene expression, E2K represents a promising target for drug discovery. Its involvement in Paragangliomas 7, a condition characterized by the development of benign tumors, further emphasizes the therapeutic potential of targeting E2K in cancer treatment strategies.

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