AI-ACCELERATED DRUG DISCOVERY

Atypical kinase COQ8B, mitochondrial

Explore its Potential with AI-Driven Innovation
Predicted by Alphafold

Atypical kinase COQ8B, mitochondrial - 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 Atypical kinase COQ8B, mitochondrial 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 Atypical kinase COQ8B, mitochondrial 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 Atypical kinase COQ8B, mitochondrial, 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 Atypical kinase COQ8B, mitochondrial. 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 Atypical kinase COQ8B, mitochondrial. 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 Atypical kinase COQ8B, mitochondrial 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.

Atypical kinase COQ8B, mitochondrial

partner:

Reaxense

upacc:

Q96D53

UPID:

COQ8B_HUMAN

Alternative names:

AarF domain-containing protein kinase 4; Coenzyme Q protein 8B

Alternative UPACC:

Q96D53; Q8TAJ1; Q9HA52

Background:

Atypical kinase COQ8B, mitochondrial, also known as AarF domain-containing protein kinase 4 and Coenzyme Q protein 8B, plays a crucial role in the biosynthesis of coenzyme Q. This essential lipid-soluble electron transporter is vital for aerobic cellular respiration. Despite its classification as a kinase, COQ8B does not exhibit traditional protein kinase activity, suggesting a unique function possibly as a lipid kinase within the ubiquinone biosynthesis pathway. Additionally, it is indispensable for podocyte migration, highlighting its significance in cellular processes.

Therapeutic significance:

Nephrotic syndrome 9, a renal disease marked by severe proteinuria and progressive renal failure, is directly linked to mutations affecting COQ8B. Understanding the role of Atypical kinase COQ8B could open doors to potential therapeutic strategies, offering hope for targeted interventions in nephrotic syndrome and possibly other related renal disorders.

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