AI-ACCELERATED DRUG DISCOVERY

Palmitoyltransferase ZDHHC22

Explore its Potential with AI-Driven Innovation
Predicted by Alphafold

Palmitoyltransferase ZDHHC22 - 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 Palmitoyltransferase ZDHHC22 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 Palmitoyltransferase ZDHHC22 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 Palmitoyltransferase ZDHHC22, 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 Palmitoyltransferase ZDHHC22. 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 Palmitoyltransferase ZDHHC22. 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 Palmitoyltransferase ZDHHC22 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.

Palmitoyltransferase ZDHHC22

partner:

Reaxense

upacc:

Q8N966

UPID:

ZDH22_HUMAN

Alternative names:

Zinc finger DHHC domain-containing protein 22

Alternative UPACC:

Q8N966; A6NH02; B7Z2L5; Q149P4

Background:

Palmitoyltransferase ZDHHC22, also known as Zinc finger DHHC domain-containing protein 22, plays a crucial role in cellular processes through its enzymatic activity. It catalyzes the addition of palmitate, a type of fatty acid, onto various protein substrates. This modification is essential for the localization and function of proteins within the cell, including KCNMA1, which is regulated by ZDHHC22 for proper plasma membrane positioning.

Therapeutic significance:

Understanding the role of Palmitoyltransferase ZDHHC22 could open doors to potential therapeutic strategies. Its involvement in the palmitoylation process, which affects protein localization and function, highlights its potential as a target in diseases where these processes are disrupted.

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