Focused On-demand Library for 2-(3-amino-3-carboxypropyl)histidine synthase subunit 2

Focused On-demand Libraries - Reaxense 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. Our collaborator, Reaxense, aids in their synthesis and provision.

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.

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

Fig. 1. The sreening workflow of Receptor.AI

Our strategy employs molecular simulations to explore an extensive range of proteins, capturing their dynamics both individually and within complexes with other proteins. Through ensemble virtual screening, we address proteins' conformational mobility, uncovering key binding sites at both functional regions and remote allosteric locations. This comprehensive investigation ensures a thorough assessment of all potential mechanisms of action, with the goal of discovering innovative therapeutic targets and lead molecules across across diverse biological functions.

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

Reaxense

upacc

Q9BQC3

UPID:

DPH2_HUMAN

Alternative names:

Diphthamide biosynthesis protein 2; Diphtheria toxin resistance protein 2; S-adenosyl-L-methionine:L-histidine 3-amino-3-carboxypropyltransferase 2

Alternative UPACC:

Q9BQC3; A8MVC9; B2RDE3; B4DNI8; O60623

Background:

2-(3-amino-3-carboxypropyl)histidine synthase subunit 2, also known as Diphthamide biosynthesis protein 2, plays a crucial role in the first step of diphthamide biosynthesis. This post-translational modification of histidine in elongation factor 2 is essential for protein synthesis. The protein functions alongside DPH1, DPH2, DPH3, and a NADH-dependent reductase to transfer a 3-amino-3-carboxypropyl group, facilitating the reduction of the catalytic iron-sulfur cluster in the DPH1 subunit.

Therapeutic significance:

The protein is linked to Developmental delay with short stature, dysmorphic facial features, and sparse hair 2, a syndrome caused by gene variants. Understanding the role of 2-(3-amino-3-carboxypropyl)histidine synthase subunit 2 could open doors to potential therapeutic strategies for this and related disorders.