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

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

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 use our state-of-the-art dedicated workflow for designing 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 is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

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.