AI-ACCELERATED DRUG DISCOVERY

Purine nucleoside phosphorylase LACC1

Explore its Potential with AI-Driven Innovation
Predicted by Alphafold

Purine nucleoside phosphorylase LACC1 - Focused Library Design

Available from Reaxense

This protein is integrated into the Receptor.AI ecosystem as a prospective target with high therapeutic potential. We performed a comprehensive characterization of Purine nucleoside phosphorylase LACC1 including:

1. LLM-powered literature research

Our custom-tailored LLM extracted and formalized all relevant information about the protein from a large set of structured and unstructured data sources and stored it in the form of a Knowledge Graph. This comprehensive analysis allowed us to gain insight into Purine nucleoside phosphorylase LACC1 therapeutic significance, existing small molecule ligands, relevant off-targets, and protein-protein interactions.

 Fig. 1. Preliminary target research workflow

2. AI-Driven Conformational Ensemble Generation

Starting from the initial protein structure, we employed advanced AI algorithms to predict alternative functional states of Purine nucleoside phosphorylase LACC1, including large-scale conformational changes along "soft" collective coordinates. Through molecular simulations with AI-enhanced sampling and trajectory clustering, we explored the broad conformational space of the protein and identified its representative structures. Utilizing diffusion-based AI models and active learning AutoML, we generated a statistically robust ensemble of equilibrium protein conformations that capture the receptor's full dynamic behavior, providing a robust foundation for accurate structure-based drug design.

 Fig. 2. AI-powered molecular dynamics simulations workflow

3. Binding pockets identification and characterization

We employed the AI-based pocket prediction module to discover orthosteric, allosteric, hidden, and cryptic binding pockets on the protein’s surface. Our technique integrates the LLM-driven literature search and structure-aware ensemble-based pocket detection algorithm that utilizes previously established protein dynamics. Tentative pockets are then subject to AI scoring and ranking with simultaneous detection of false positives. In the final step, the AI model assesses the druggability of each pocket enabling a comprehensive selection of the most promising pockets for further targeting.

 Fig. 3. AI-based binding pocket detection workflow

4. AI-Powered Virtual Screening

Our ecosystem is equipped to perform AI-driven virtual screening on Purine nucleoside phosphorylase LACC1. With access to a vast chemical space and cutting-edge AI docking algorithms, we can rapidly and reliably predict the most promising, novel, diverse, potent, and safe small molecule ligands of Purine nucleoside phosphorylase LACC1. This approach allows us to achieve an excellent hit rate and to identify compounds ready for advanced lead discovery and optimization.

 Fig. 4. The screening workflow of Receptor.AI

Receptor.AI, in partnership with Reaxense, developed a next-generation technology for on-demand focused library design to enable extensive target exploration.

The focused library for Purine nucleoside phosphorylase LACC1 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.

Purine nucleoside phosphorylase LACC1

partner:

Reaxense

upacc:

Q8IV20

UPID:

LACC1_HUMAN

Alternative names:

Adenosine deaminase LACC1; Fatty acid metabolism-immunity nexus; Guanosine phosphorylase LACC1; Laccase domain-containing protein 1; S-methyl-5'-thioadenosine phosphorylase LACC1

Alternative UPACC:

Q8IV20; A2A3Z6; Q8N8X5

Background:

Purine nucleoside phosphorylase LACC1, also known as Adenosine deaminase LACC1, plays a pivotal role in purine nucleoside metabolism, catalyzing the phosphorolysis of adenosine, guanosine, and inosine nucleosides. This enzyme is crucial for maintaining the balance of purine nucleotides, which is essential for cellular energy homeostasis and the metabolic function of macrophages. Its activity supports a purine nucleotide cycle that prevents cytoplasmic acidification and balances the cytoplasmic-mitochondrial redox interface.

Therapeutic significance:

Given its involvement in juvenile arthritis, a rare form of arthritis with autosomal recessive inheritance, understanding the role of Purine nucleoside phosphorylase LACC1 could open doors to potential therapeutic strategies. Its regulatory function in innate immunity and macrophage metabolism highlights its potential as a target for therapeutic intervention in inflammatory diseases.

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