AI-ACCELERATED DRUG DISCOVERY
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 C-type lectin domain family 4 member K 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 C-type lectin domain family 4 member K 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 C-type lectin domain family 4 member K, 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 C-type lectin domain family 4 member K. 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 C-type lectin domain family 4 member K. 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 C-type lectin domain family 4 member K 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.
C-type lectin domain family 4 member K
partner:
Reaxense
upacc:
Q9UJ71
UPID:
CLC4K_HUMAN
Alternative names:
Langerin
Alternative UPACC:
Q9UJ71
Background:
C-type lectin domain family 4 member K, also known as Langerin, is a calcium-dependent lectin with a specific affinity for mannose-binding. It plays a crucial role in the formation of Birbeck granules, essential for membrane dynamics and antigen presentation. Langerin's ability to bind to a variety of glycans, including keratan sulfate and beta-glucans, facilitates antigen uptake and processing, crucial for T cell activation. It serves as a primary receptor for several Candida and Saccharomyces species, as well as Malassezia furfur, and offers protection against HIV-1 by targeting the virus for degradation.
Therapeutic significance:
Given its pivotal role in immune response and protection against pathogens, including HIV-1, Langerin presents a promising target for therapeutic intervention. Understanding the role of Langerin could open doors to potential therapeutic strategies, particularly in enhancing immune defense mechanisms and developing treatments for infectious diseases.
