Speaking of #allostery: What happens when you mutate the #CannabinoidReceptor (CB1) in silico with a single-point mutation?

Find out👉: doi.org/10.1021/acso...

Spoiler😉: The F237L mutation mimics #allosteric #ligand effects, globally altering #receptor conformations and hindering activation

#GPCR

🎯Feature Alert 🚨
This paper delves into how #BindingKinetics reshape our understanding of #allosteric modulation. When it comes to cooperativity effects, it's all about

👉 WHERE molecules bind
👉 HOW FAST
👉 and in WHICH SEQUENCE

🔗 doi.org/10.1016/j.dr...

#allostery #pharmacology #DrugDesign #GPCRs

A small-molecule TNIK inhibitor targets fibrosis in preclinical and clinical models - Nature Biotechnology An AI-generated small-molecule inhibitor treats fibrosis in vivo and in phase I clinical trials.

Came across this #kinase work, very cool for where in trials the compound is. Interesting commentary noting AI focus on #allosteric sites (notoriously hard to model de novo) although truthfully traditional type I cmpds were extended into a back pocket, so not type III #medchem

rdcu.be/ev0b6

The NUDT5-PPAT interaction appears to be disrupted by PRPP in a #physiological feedback loop! Indeed PRPP serves not only as the PPAT substrate but also as its main #allosteric activator!

⚙️ High PRPP → dissociation of NUDT5 from PPAT → increased purine synthesis

7/9

Bacterial species study challenges assumption that structural similarity predicts protein behavior A new study published in Biochemistry sheds light on how bacteria regulate their genes, challenging long-held assumptions about protein behavior. The research compares how two bacterial species—Escher...

#Bacterial species study challenges assumption that #structural similarity predicts #protein behavior

#Escherichia #Mycobacterium #cAMP #CRP #Allosteric #homology

phys.org/news/2025-02...

Chiral Pt(II)–V(V) Bimetallic Cages and Guest-Induced Allosteric Regulation of Catalytic Asymmetric Sulfoxidation pubs.acs.org/doi/10.1021/... Zhang, Zhang, Gao, & co-workers @InorgChem #platinum #vanadium #cages #guest_induced #allosteric #catalysis #asymmetric #sulfoxidation

We talk about the promises of precision #medicine and the unexplored world of targeting #allosteric sites, the new utilities in the toolbox of a computational #chemist, and what a journal editor and an entrepreneur can contribute to their communities. Spoiler: there's plenty of work ahead 🧑‍🔧

Structural basis for CCR6 modulation by allosteric antagonists - Nature Communications Small molecule antagonists of CCR6 are potential drugs for autoimmune disorders. Here the authors present inactive structures of CCR6 bound by different allosteric antagonists from two series simultan...

Application of cryo-EM to solve the inactive strutture of #CCR6 bound to small-molecule #allosteric #inhibitors 🧪💊

www.nature.com/articles/s41...

We use our method on SARS-CoV-2 main protease #MPro and both #active site and potential #allosteric #sites are classified as #Cluster1 sites, demonstrating that these RSA-based Cluster labels can #recapitulate known #functional protein regions such as active or allosteric sites