AI-ACCELERATED DRUG DISCOVERY

Protein-lysine 6-oxidase

Explore its Potential with AI-Driven Innovation
Predicted by Alphafold

Protein-lysine 6-oxidase - 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 Protein-lysine 6-oxidase 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 Protein-lysine 6-oxidase 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 Protein-lysine 6-oxidase, 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 Protein-lysine 6-oxidase. 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 Protein-lysine 6-oxidase. 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 Protein-lysine 6-oxidase 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.

Protein-lysine 6-oxidase

partner:

Reaxense

upacc:

P28300

UPID:

LYOX_HUMAN

Alternative names:

Lysyl oxidase

Alternative UPACC:

P28300; B2R5Q3; Q5FWF0

Background:

Protein-lysine 6-oxidase, also known as Lysyl oxidase, plays a pivotal role in the biosynthesis of connective tissue by catalyzing the oxidative deamination of peptidyl lysine residues in collagen and elastin precursors. This enzymatic process is crucial for the cross-linking of collagen and elastin, which contributes to the structural integrity and elasticity of tissues. Additionally, Lysyl oxidase has been implicated in the regulation of Ras expression and may have a tumor-suppressive function.

Therapeutic significance:

Given its critical role in maintaining aortic wall architecture and its association with familial thoracic aortic aneurysm 10, Lysyl oxidase represents a promising target for therapeutic intervention in connective tissue disorders and cardiovascular diseases. Understanding the role of Lysyl oxidase could open doors to potential therapeutic strategies aimed at preventing or treating conditions characterized by compromised tissue integrity.

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