AI-ACCELERATED DRUG DISCOVERY

Myosin regulatory light polypeptide 9

Explore its Potential with AI-Driven Innovation
Predicted by Alphafold

Myosin regulatory light polypeptide 9 - 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 Myosin regulatory light polypeptide 9 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 Myosin regulatory light polypeptide 9 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 Myosin regulatory light polypeptide 9, 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 Myosin regulatory light polypeptide 9. 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 Myosin regulatory light polypeptide 9. 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 Myosin regulatory light polypeptide 9 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.

Myosin regulatory light polypeptide 9

partner:

Reaxense

upacc:

P24844

UPID:

MYL9_HUMAN

Alternative names:

20 kDa myosin light chain; MLC-2C; Myosin RLC; Myosin regulatory light chain 2, smooth muscle isoform; Myosin regulatory light chain 9; Myosin regulatory light chain MRLC1

Alternative UPACC:

P24844; E1P5T6; Q9BQL9; Q9BUF9; Q9H136

Background:

Myosin regulatory light polypeptide 9 (MRLC1), also known as Myosin regulatory light chain 9, plays a pivotal role in smooth muscle and nonmuscle cell contractility. It is involved in crucial cellular processes such as cytokinesis, receptor capping, and cell locomotion. MRLC1's function in myoblasts includes regulating PIEZO1-dependent cortical actomyosin assembly, essential for myotube formation.

Therapeutic significance:

MRLC1 is linked to Megacystis-microcolon-intestinal hypoperistalsis syndrome 4 (MMIHS4), a severe congenital disorder affecting smooth muscle contraction. Understanding the role of MRLC1 could open doors to potential therapeutic strategies for MMIHS4, offering hope for treatments targeting the underlying genetic causes of this debilitating condition.

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