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.
We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.
Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.
Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.
Several key aspects differentiate our library:
partner
Reaxense
upacc
Q05086
UPID:
UBE3A_HUMAN
Alternative names:
E6AP ubiquitin-protein ligase; HECT-type ubiquitin transferase E3A; Human papillomavirus E6-associated protein; Oncogenic protein-associated protein E6-AP; Renal carcinoma antigen NY-REN-54
Alternative UPACC:
Q05086; A8K8Z9; P78355; Q93066; Q9UEP4; Q9UEP5; Q9UEP6; Q9UEP7; Q9UEP8; Q9UEP9
Background:
Ubiquitin-protein ligase E3A, known as E6AP, plays a pivotal role in protein ubiquitination, targeting substrates for degradation. It is involved in various cellular processes, including DNA replication, tumor suppression, cell cycle regulation, and synaptic development. E3A's function extends to the regulation of the circadian clock through the ubiquitination of BMAL1 and acts as a transcriptional coactivator of the progesterone receptor upon hormone activation.
Therapeutic significance:
E3A's mutation is linked to Angelman syndrome, a neurodevelopmental disorder with severe cognitive and motor impairments. Understanding E3A's role could lead to targeted therapies for Angelman syndrome and conditions involving the protein's substrates, offering hope for interventions that could significantly improve patient outcomes.