TANK-binding kinase 1-binding protein 1

TANK-binding kinase 1-binding protein 1 - 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 TANK-binding kinase 1-binding protein 1 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 TANK-binding kinase 1-binding protein 1 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 TANK-binding kinase 1-binding protein 1, 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 TANK-binding kinase 1-binding protein 1. 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 TANK-binding kinase 1-binding protein 1. 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 TANK-binding kinase 1-binding protein 1 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.

TANK-binding kinase 1-binding protein 1

partner:

Reaxense

upacc:

A7MCY6

UPID:

TBKB1_HUMAN

Alternative names:

Alternative UPACC:

A7MCY6; B2RZG6; O94873; Q14DW3

Background:

TANK-binding kinase 1-binding protein 1 (TBK1BP1) is a pivotal adapter protein that plays a crucial role in antiviral innate immunity. It achieves this by constitutively binding to TBK1 and IKBKE, which are key players in the immune response against viral infections. This interaction is fundamental for the activation of downstream signaling pathways that lead to the production of interferons and other antiviral molecules.

Therapeutic significance:

Understanding the role of TANK-binding kinase 1-binding protein 1 could open doors to potential therapeutic strategies. Its involvement in the antiviral immune response makes it a promising target for the development of treatments against viral infections. By modulating TBK1BP1's activity, it may be possible to enhance or suppress the immune response, offering new avenues for therapy in diseases where the immune system is compromised or overly active.