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 Microtubule-associated proteins 1A/1B light chain 3C 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 Microtubule-associated proteins 1A/1B light chain 3C 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 Microtubule-associated proteins 1A/1B light chain 3C, 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 Microtubule-associated proteins 1A/1B light chain 3C. 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 Microtubule-associated proteins 1A/1B light chain 3C. 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 Microtubule-associated proteins 1A/1B light chain 3C 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.
Microtubule-associated proteins 1A/1B light chain 3C
partner:
Reaxense
upacc:
Q9BXW4
UPID:
MLP3C_HUMAN
Alternative names:
Autophagy-related protein LC3 C; Autophagy-related ubiquitin-like modifier LC3 C; MAP1 light chain 3-like protein 3; MAP1A/MAP1B light chain 3 C; Microtubule-associated protein 1 light chain 3 gamma
Alternative UPACC:
Q9BXW4; A0PJY8; A2RUP0
Background:
Microtubule-associated proteins 1A/1B light chain 3C, also known as Autophagy-related protein LC3 C, plays a pivotal role in antibacterial autophagy by selectively binding to CALCOCO2. It is instrumental in recruiting ATG8 family members to bacteria like S.typhimurium and may also contribute to aggrephagy, the degradation of ubiquitinated proteins.
Therapeutic significance:
Understanding the role of Microtubule-associated proteins 1A/1B light chain 3C could open doors to potential therapeutic strategies.
