AI-ACCELERATED DRUG DISCOVERY

Thioredoxin-like protein 4A

Explore its Potential with AI-Driven Innovation
Predicted by Alphafold

Thioredoxin-like protein 4A - 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 Thioredoxin-like protein 4A 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 Thioredoxin-like protein 4A 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 Thioredoxin-like protein 4A, 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 Thioredoxin-like protein 4A. 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 Thioredoxin-like protein 4A. 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 Thioredoxin-like protein 4A 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.

Thioredoxin-like protein 4A

partner:

Reaxense

upacc:

P83876

UPID:

TXN4A_HUMAN

Alternative names:

DIM1 protein homolog; Spliceosomal U5 snRNP-specific 15 kDa protein; Thioredoxin-like U5 snRNP protein U5-15kD

Alternative UPACC:

P83876; B2RC18; O14834

Background:

Thioredoxin-like protein 4A, also known as DIM1 protein homolog, Spliceosomal U5 snRNP-specific 15 kDa protein, and Thioredoxin-like U5 snRNP protein U5-15kD, is integral to pre-mRNA splicing. It functions within the U5 snRNP and U4/U6-U5 tri-snRNP complexes, contributing to spliceosome assembly and the formation of the precatalytic spliceosome B complex.

Therapeutic significance:

Linked to Burn-McKeown syndrome, characterized by choanal atresia, sensorineural deafness, and craniofacial dysmorphism, the study of Thioredoxin-like protein 4A offers a pathway to understanding and potentially treating this genetic condition.

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