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. Our collaborator, Reaxense, aids in their synthesis and provision.
In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.
We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.
Our library is unique due to several crucial aspects:
partner
Reaxense
upacc
P00488
UPID:
F13A_HUMAN
Alternative names:
Protein-glutamine gamma-glutamyltransferase A chain; Transglutaminase A chain
Alternative UPACC:
P00488; Q59HA7; Q8N6X2; Q96P24; Q9BX29
Background:
Coagulation factor XIII A chain, also known as Protein-glutamine gamma-glutamyltransferase A chain or Transglutaminase A chain, plays a pivotal role in blood coagulation. It is activated by thrombin and calcium ion, catalyzing the formation of cross-links between fibrin chains, which stabilizes the fibrin clot. This process is crucial for the final step of clot formation, ensuring the clot remains intact to stop bleeding.
Therapeutic significance:
Factor XIII subunit A deficiency, a rare hematologic disorder, highlights the protein's critical role in hemostasis. Patients exhibit a life-long bleeding tendency, impaired wound healing, and spontaneous abortion in women. Understanding the role of Coagulation factor XIII A chain could open doors to potential therapeutic strategies, offering hope for individuals suffering from this deficiency.