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 Dual specificity protein phosphatase 13B 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 Dual specificity protein phosphatase 13B 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 Dual specificity protein phosphatase 13B, 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 Dual specificity protein phosphatase 13B. 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 Dual specificity protein phosphatase 13B. 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 Dual specificity protein phosphatase 13B 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.
Dual specificity protein phosphatase 13B
partner:
Reaxense
upacc:
Q9UII6
UPID:
DS13B_HUMAN
Alternative names:
Dual specificity phosphatase SKRP4; Testis- and skeletal-muscle-specific DSP
Alternative UPACC:
Q9UII6; A0A024QZR6; A8K776; A8K782; B3KPY1; B3KXT0; B4DUK0; Q5JSC6; Q6IAR0; Q96GC2; U3KQ82
Background:
Dual specificity protein phosphatase 13B, also known as Dual specificity phosphatase SKRP4 and Testis- and skeletal-muscle-specific DSP, is a unique enzyme that dephosphorylates MAPK8/JNK and MAPK14/p38. Unlike other phosphatases, it does not target MAPK1/ERK2. This protein exhibits intrinsic phosphatase activity towards both phospho-seryl/threonyl and -tyrosyl residues, showcasing similar specific activities in vitro.
Therapeutic significance:
Understanding the role of Dual specificity protein phosphatase 13B could open doors to potential therapeutic strategies. Its ability to selectively dephosphorylate key signaling molecules places it at a pivotal point in cellular signaling pathways, making it a compelling target for drug discovery efforts aimed at modulating these pathways for therapeutic benefit.
