AlphaFold2 versus experimental structures: evaluation on G protein-coupled receptors

X He, C You, H Jiang, Y Jiang, HE Xu… - Acta Pharmacologica …, 2023 - nature.com
As important drug targets, G protein-coupled receptors (GPCRs) play pivotal roles in a wide
range of physiological processes. Extensive efforts of structural biology have been made on …

New Insights into the Cooperativity and Dynamics of Dimeric Enzymes

KW Chen, TY Sun, YD Wu - Chemical Reviews, 2023 - ACS Publications
A survey of protein databases indicates that the majority of enzymes exist in oligomeric
forms, with about half of those found in the UniProt database being homodimeric …

Multi‐state modeling of G‐protein coupled receptors at experimental accuracy

L Heo, M Feig - Proteins: Structure, Function, and Bioinformatics, 2022 - Wiley Online Library
The family of G‐protein coupled receptors (GPCRs) is one of the largest protein families in
the human genome. GPCRs transduct chemical signals from extracellular to intracellular …

Molecular mechanism of allosteric modulation for the cannabinoid receptor CB1

X Yang, X Wang, Z Xu, C Wu, Y Zhou, Y Wang… - Nature Chemical …, 2022 - nature.com
Given the promising clinical value of allosteric modulators of G protein-coupled-receptors
(GPCRs), mechanistic understanding of how these modulators alter GPCR function is of …

The pocketome of G-protein-coupled receptors reveals previously untargeted allosteric sites

JB Hedderich, M Persechino, K Becker… - Nature …, 2022 - nature.com
G-protein-coupled receptors do not only feature the orthosteric pockets, where most
endogenous agonists bind, but also a multitude of other allosteric pockets that have come …

Time-resolved cryo-EM using a combination of droplet microfluidics with on-demand jetting

S Torino, M Dhurandhar, A Stroobants, R Claessens… - Nature …, 2023 - nature.com
Single-particle cryogenic electron microscopy (cryo-EM) allows reconstruction of high-
resolution structures of proteins in different conformations. Protein function often involves …

Enhancing geometric representations for molecules with equivariant vector-scalar interactive message passing

Y Wang, T Wang, S Li, X He, M Li, Z Wang… - Nature …, 2024 - nature.com
Geometric deep learning has been revolutionizing the molecular modeling field. Despite the
state-of-the-art neural network models are approaching ab initio accuracy for molecular …

Unraveling allostery within the angiotensin II type 1 receptor for Gαq and β-arrestin coupling

Y Cao, WJC van der Velden, Y Namkung… - Science …, 2023 - science.org
G protein–coupled receptors engage both G proteins and β-arrestins, and their coupling can
be biased by ligands and mutations. Here, to resolve structural elements and mechanisms …

Structural insights into ligand recognition and activation of the medium-chain fatty acid-sensing receptor GPR84

H Liu, Q Zhang, X He, M Jiang, S Wang, X Yan… - nature …, 2023 - nature.com
GPR84 is an orphan class AG protein-coupled receptor (GPCR) that is predominantly
expressed in immune cells and plays important roles in inflammation, fibrosis, and …

The inherent flexibility of receptor binding domains in SARS-CoV-2 spike protein

HM Dokainish, S Re, T Mori, C Kobayashi, J Jung… - Elife, 2022 - elifesciences.org
Spike (S) protein is the primary antigenic target for neutralization and vaccine development
for the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). It decorates the …