[PDF][PDF] The CCP4 suite: integrative software for macromolecular crystallography

J Agirre, M Atanasova, H Bagdonas… - … Section D: Structural …, 2023 - journals.iucr.org
The Collaborative Computational Project No. 4 (CCP4) is a UK-led international collective
with a mission to develop, test, distribute and promote software for macromolecular …

Crystal structure of rhodopsin bound to arrestin by femtosecond X-ray laser

Y Kang, XE Zhou, X Gao, Y He, W Liu, A Ishchenko… - Nature, 2015 - nature.com
G-protein-coupled receptors (GPCRs) signal primarily through G proteins or arrestins.
Arrestin binding to GPCRs blocks G protein interaction and redirects signalling to numerous …

Acknowledging errors: Advanced molecular replacement with phaser

AJ McCoy - Protein Crystallography: Methods and Protocols, 2017 - Springer
Molecular replacement is a method for solving the crystallographic phase problem using an
atomic model for the target structure. State-of-the-art methods have moved the field …

Mechanism of activating mutations and allosteric drug inhibition of the phosphatase SHP2

RAP Pádua, Y Sun, I Marko, W Pitsawong… - Nature …, 2018 - nature.com
Protein tyrosine phosphatase SHP2 functions as a key regulator of cell cycle control, and
activating mutations cause several cancers. Here, we dissect the energy landscape of wild …

Inhibitors of the M2 proton channel engage and disrupt transmembrane networks of hydrogen-bonded waters

JL Thomaston, NF Polizzi, A Konstantinidi… - Journal of the …, 2018 - ACS Publications
Water-mediated interactions play key roles in drug binding. In protein sites with sparse polar
functionality, a small-molecule approach is often viewed as insufficient to achieve high …

Deconstruction of the Ras switching cycle through saturation mutagenesis

P Bandaru, NH Shah, M Bhattacharyya, JP Barton… - Elife, 2017 - elifesciences.org
Ras proteins are highly conserved signaling molecules that exhibit regulated, nucleotide-
dependent switching between active and inactive states. The high conservation of Ras …

Structural evidence for an octameric ring arrangement of SARM1

M Sporny, J Guez-Haddad, M Lebendiker… - Journal of Molecular …, 2019 - Elsevier
SARM1 induces axonal degeneration in response to various insults and is therefore
considered an attractive drug target for the treatment of neuro-degenerative diseases as well …

Difluoromethyl-1, 3, 4-oxadiazoles are selective, mechanism-based, and essentially irreversible inhibitors of histone deacetylase 6

B König, PR Watson, N Reßing… - Journal of Medicinal …, 2023 - ACS Publications
Histone deacetylase 6 (HDAC6) is an important drug target in oncological and non-
oncological diseases. Most available HDAC6 inhibitors (HDAC6i) utilize hydroxamic acids …

From primordial clocks to circadian oscillators

W Pitsawong, RAP Pádua, T Grant, M Hoemberger… - Nature, 2023 - nature.com
Circadian rhythms play an essential part in many biological processes, and only three
prokaryotic proteins are required to constitute a true post-translational circadian oscillator …

Roles of inter-and intramolecular tryptophan interactions in membrane-active proteins revealed by racemic protein crystallography

AJ Lander, LD Mercado, X Li, IM Taily… - Communications …, 2023 - nature.com
Tryptophan is frequently found on the surface of membrane-associated proteins that interact
with the lipid membrane. However, because of their multifaceted interactions, it is difficult to …