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 EEF1A lysine methyltransferase 3 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 EEF1A lysine methyltransferase 3 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 EEF1A lysine methyltransferase 3, 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 EEF1A lysine methyltransferase 3. 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 EEF1A lysine methyltransferase 3. 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 EEF1A lysine methyltransferase 3 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.
EEF1A lysine methyltransferase 3
partner:
Reaxense
upacc:
Q96AZ1
UPID:
EFMT3_HUMAN
Alternative names:
Hepatocellular carcinoma-associated antigen 557a; Methyltransferase-like protein 21B; Protein-lysine methyltransferase METTL21B; eEF1A-KMT3
Alternative UPACC:
Q96AZ1; Q9H749; Q9Y3W2
Background:
EEF1A lysine methyltransferase 3 (EEF1AKMT3), also known as Methyltransferase-like protein 21B, plays a crucial role in protein synthesis. It specifically targets 'Lys-165' of the translation elongation factors EEF1A1 and EEF1A2, facilitating their mono-, di-, and trimethylation. This modification process is essential for the accurate and efficient production of proteins, highlighting EEF1AKMT3's significance in cellular mechanisms.
Therapeutic significance:
Understanding the role of EEF1A lysine methyltransferase 3 could open doors to potential therapeutic strategies. Its involvement in the critical process of protein synthesis under stress conditions, such as ER-stress, suggests that modulating its activity could have implications for diseases where protein synthesis regulation is disrupted.
