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 Zinc finger and BTB domain-containing protein 7A 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 Zinc finger and BTB domain-containing protein 7A 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 Zinc finger and BTB domain-containing protein 7A, 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 Zinc finger and BTB domain-containing protein 7A. 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 Zinc finger and BTB domain-containing protein 7A. 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 Zinc finger and BTB domain-containing protein 7A 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.
Zinc finger and BTB domain-containing protein 7A
partner:
Reaxense
upacc:
O95365
UPID:
ZBT7A_HUMAN
Alternative names:
Factor binding IST protein 1; Factor that binds to inducer of short transcripts protein 1; HIV-1 1st-binding protein 1; Leukemia/lymphoma-related factor; POZ and Krueppel erythroid myeloid ontogenic factor; TTF-I-interacting peptide 21; Zinc finger protein 857A
Alternative UPACC:
O95365; D6W619; O00456; Q14D41; Q5XG86
Background:
Zinc finger and BTB domain-containing protein 7A, known by alternative names such as Factor binding IST protein 1 and Leukemia/lymphoma-related factor, plays a pivotal role in gene transcription regulation. It represses a wide range of genes involved in cell proliferation, differentiation, and the TGF-beta signaling pathway. This protein binds specifically to a consensus sequence, influencing chromatin organization and the recruitment of transcription factors to gene regulatory regions.
Therapeutic significance:
The protein is linked to Macrocephaly, neurodevelopmental delay, lymphoid hyperplasia, and persistent fetal hemoglobin, a disease characterized by adenoid overgrowth and sleep apnea. Understanding the role of Zinc finger and BTB domain-containing protein 7A could open doors to potential therapeutic strategies for this condition and its related abnormalities in intellectual development and hemoglobin production.
