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 Sodium-dependent phosphate transport protein 2B 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 Sodium-dependent phosphate transport protein 2B 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 Sodium-dependent phosphate transport protein 2B, 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 Sodium-dependent phosphate transport protein 2B. 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 Sodium-dependent phosphate transport protein 2B. 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 Sodium-dependent phosphate transport protein 2B 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.
Sodium-dependent phosphate transport protein 2B
partner:
Reaxense
upacc:
O95436
UPID:
NPT2B_HUMAN
Alternative names:
Na(+)-dependent phosphate cotransporter 2B; NaPi3b; Sodium/phosphate cotransporter 2B; Solute carrier family 34 member 2
Alternative UPACC:
O95436; A5PL17; Q8N2K2; Q8WYA9; Q9P0V7
Background:
Sodium-dependent phosphate transport protein 2B, also known as Na(+)-dependent phosphate cotransporter 2B, NaPi3b, and Solute carrier family 34 member 2, plays a crucial role in phosphate homeostasis by actively transporting phosphate into cells via Na(+) cotransport. This protein's function is vital for maintaining the balance of phosphate in the body, which is essential for various biological processes including bone formation and energy metabolism.
Therapeutic significance:
The protein is directly linked to Pulmonary alveolar microlithiasis, a rare disease characterized by calcium phosphate microliths depositing in the lungs, leading to progressive deterioration of lung functions. Understanding the role of Sodium-dependent phosphate transport protein 2B in this condition could pave the way for developing targeted therapies, potentially offering hope for patients suffering from this debilitating disease.
