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

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.

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.

We utilise our cutting-edge, exclusive workflow to develop focused 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 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

Reaxense

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:

The Dihydrolipoyllysine-residue succinyltransferase component of the 2-oxoglutarate dehydrogenase complex, mitochondrial, known as E2K, plays a pivotal role in cellular metabolism. It is a crucial part of the 2-oxoglutarate dehydrogenase complex, facilitating the conversion of 2-oxoglutarate to succinyl-CoA and CO2, primarily within the mitochondrion. Additionally, a portion of this complex is found in the nucleus, where it is involved in the lysine succinylation of histones, indicating its significance in both energy metabolism and gene expression regulation.

Therapeutic significance:

E2K's association with Paragangliomas 7, a tumor predisposition syndrome, underscores its potential as a target for therapeutic intervention. Understanding the role of E2K could open doors to potential therapeutic strategies, particularly in the development of treatments for neural crest tumors.