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 Signal peptidase complex catalytic subunit SEC11A 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 Signal peptidase complex catalytic subunit SEC11A 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 Signal peptidase complex catalytic subunit SEC11A, 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 Signal peptidase complex catalytic subunit SEC11A. 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 Signal peptidase complex catalytic subunit SEC11A. 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 Signal peptidase complex catalytic subunit SEC11A 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.
Signal peptidase complex catalytic subunit SEC11A
partner:
Reaxense
upacc:
P67812
UPID:
SC11A_HUMAN
Alternative names:
Endopeptidase SP18; Microsomal signal peptidase 18 kDa subunit; SEC11 homolog A; SEC11-like protein 1; SPC18
Alternative UPACC:
P67812; B2RAD7; B4DUL4; H0YK72; H0YK83; O75957; P21378; Q53FQ8
Background:
Signal peptidase complex catalytic subunit SEC11A, known as SEC11A, plays a pivotal role in protein synthesis. As a catalytic component of the signal peptidase complex (SPC), SEC11A is essential for cleaving N-terminal signal sequences from nascent proteins during their translocation into the endoplasmic reticulum. This process is crucial for proper protein folding and functionality, highlighting SEC11A's significance in cellular biology.
Therapeutic significance:
Understanding the role of SEC11A could open doors to potential therapeutic strategies. Its critical function in protein processing within the endoplasmic reticulum suggests that modulation of SEC11A activity could have implications for diseases related to protein misfolding or trafficking.
