AI-ACCELERATED DRUG DISCOVERY

Transmembrane reductase CYB561D2

Explore its Potential with AI-Driven Innovation
Predicted by Alphafold

Transmembrane reductase CYB561D2 - Focused Library Design

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 Transmembrane reductase CYB561D2 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 Transmembrane reductase CYB561D2 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 Transmembrane reductase CYB561D2, 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 Transmembrane reductase CYB561D2. 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 Transmembrane reductase CYB561D2. 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 Transmembrane reductase CYB561D2 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.

Transmembrane reductase CYB561D2

partner:

Reaxense

upacc:

O14569

UPID:

C56D2_HUMAN

Alternative names:

Cytochrome b561 domain-containing protein 2; Putative tumor suppressor protein 101F6

Alternative UPACC:

O14569; A8K552

Background:

Transmembrane reductase CYB561D2, also known as Cytochrome b561 domain-containing protein 2 and Putative tumor suppressor protein 101F6, plays a crucial role in cellular redox processes. It functions by transferring electrons across endoplasmic reticulum membranes, utilizing ascorbate as an electron donor to reduce monodehydro-L-ascorbate radical and iron cations Fe(3+) within the lumen.

Therapeutic significance:

Understanding the role of Transmembrane reductase CYB561D2 could open doors to potential therapeutic strategies.

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