Focused On-demand Library for ATP synthase subunit beta, mitochondrial

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.


We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.


Our library stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
P06576

UPID:
ATPB_HUMAN

ALTERNATIVE NAMES:
ATP synthase F1 subunit beta

ALTERNATIVE UPACC:
P06576; A8K4X0; Q14283

BACKGROUND:
The mitochondrial ATP synthase subunit beta, part of the F(1)F(0) ATP synthase or Complex V, is crucial for ATP production in cells. It functions within two domains, F(1) and F(0), facilitating ATP synthesis from ADP in response to a proton gradient. This gradient is a result of electron transport chain activity. The protein's action involves the rotation of central stalk subunits, driving ATP hydrolysis across catalytic sites on the beta subunits.

THERAPEUTIC SIGNIFICANCE:
Linked to a rare condition characterized by euthyroid hypermetabolism and developmental delays, ATP synthase subunit beta, mitochondrial's dysfunction underscores its therapeutic significance. Exploring its function further could unveil novel therapeutic avenues for treating mitochondrial diseases, highlighting the importance of this protein in medical research.

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