Focused On-demand Library for E3 ubiquitin-protein ligase LRSAM1

Focused On-demand Libraries - Reaxense 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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

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 comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

Q6UWE0

UPID:

LRSM1_HUMAN

Alternative names:

Leucine-rich repeat and sterile alpha motif-containing protein 1; RING-type E3 ubiquitin transferase LRSAM1; Tsg101-associated ligase

Alternative UPACC:

Q6UWE0; Q5VVV0; Q8NB40; Q96GT5; Q96MX5; Q96MZ7

Background:

E3 ubiquitin-protein ligase LRSAM1, also known as Leucine-rich repeat and sterile alpha motif-containing protein 1, plays a crucial role in cellular processes through the monoubiquitination of TSG101. This modification inactivates TSG101's sorting abilities for both endocytic and exocytic cargos, impacting EGF receptor and HIV-1 viral protein trafficking. Additionally, LRSAM1 acts as a bacterial recognition protein, initiating autophagy-mediated degradation of intracellular pathogens.

Therapeutic significance:

LRSAM1's involvement in Charcot-Marie-Tooth disease, axonal, 2P, a peripheral nervous system disorder, highlights its potential as a therapeutic target. Understanding the role of E3 ubiquitin-protein ligase LRSAM1 could open doors to potential therapeutic strategies for treating this progressive condition.