complex crystal
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2022 ◽  
Vol 13 (1) ◽  
Author(s):  
Tzu-Ping Ko ◽  
Yu-Chuan Wang ◽  
Chia-Shin Yang ◽  
Mei-Hui Hou ◽  
Chao-Jung Chen ◽  
...  

AbstractMammalian innate immune sensor STING (STimulator of INterferon Gene) was recently found to originate from bacteria. During phage infection, bacterial STING sense c-di-GMP generated by the CD-NTase (cGAS/DncV-like nucleotidyltransferase) encoded in the same operon and signal suicide commitment as a defense strategy that restricts phage propagation. However, the precise binding mode of c-di-GMP to bacterial STING and the specific recognition mechanism are still elusive. Here, we determine two complex crystal structures of bacterial STING/c-di-GMP, which provide a clear picture of how c-di-GMP is distinguished from other cyclic dinucleotides. The protein-protein interactions further reveal the driving force behind filament formation of bacterial STING. Finally, we group the bacterial STING into two classes based on the conserved motif in β-strand lid, which dictate their ligand specificity and oligomerization mechanism, and propose an evolution-based model that describes the transition from c-di-GMP-dependent signaling in bacteria to 2’3’-cGAMP-dependent signaling in eukaryotes.


2021 ◽  
Vol 68 (3) ◽  
pp. 532-540
Author(s):  
Marta Počkaj ◽  
Nives Kitanovski

A novel tetranuclear silver coordination compound with the formula [Ag4(bdmpza)4]·10H2O (bdmpza = bis(3,5-dimethylpyrazol-1-yl)acetate) was synthesized by a reaction between an aqueous solution of silver nitrate and an aqueous solution prepared by bis(3,5-dimethylpyrazol-1-yl)acetic acid and potassium hydroxide (1:1 molar ratio). The obtained compound was characterized by elemental analysis, coupled thermogravimetric–mass spectrometry analysis, vibrational IR spectroscopy, and its crystal structure was determined by single-crystal X-ray diffraction method. Furthermore, the obtained crystal structure was additionally evaluated by Hirshfeld surface analysis.


2021 ◽  
Vol 8 (1) ◽  
Author(s):  
Christina Boukouvala ◽  
Joshua Daniel ◽  
Emilie Ringe

AbstractUnlike in the bulk, at the nanoscale shape dictates properties. The imperative to understand and predict nanocrystal shape led to the development, over several decades, of a large number of mathematical models and, later, their software implementations. In this review, the various mathematical approaches used to model crystal shapes are first overviewed, from the century-old Wulff construction to the year-old (2020) approach to describe supported twinned nanocrystals, together with a discussion and disambiguation of the terminology. Then, the multitude of published software implementations of these Wulff-based shape models are described in detail, describing their technical aspects, advantages and limitations. Finally, a discussion of the scientific applications of shape models to either predict shape or use shape to deduce thermodynamic and/or kinetic parameters is offered, followed by a conclusion. This review provides a guide for scientists looking to model crystal shape in a field where ever-increasingly complex crystal shapes and compositions are required to fulfil the exciting promises of nanotechnology.


2021 ◽  
Author(s):  
Mirko M Maksimainen ◽  
Sudarshan Murthy ◽  
Sven T Sowa ◽  
Albert Galera-Prat ◽  
Elena Rolina ◽  
...  

The scaffold of TIQ-A, a previously known inhibitor of human poly-ADP-ribosyltransferase PARP1, was utilized to develop inhibitors against human mono-ADP-ribosyltransferases through structure-guided design and activity profiling. By supplementing the TIQ-A scaffold with small structural changes, based on a PARP10 inhibitor OUL35, selectivity changed from poly-ADP-ribosyltransferases towards mono-ADP-ribosyltransferases. Binding modes of analogs were experimentally verified by determining complex crystal structures with mono-ADP-ribosyltransferase PARP15 and with poly-ADP-ribosyltransferase TNKS2. The best analogs of the study achieved 10-20-fold selectivity towards mono-ADP-ribosyltransferases PARP10 and PARP15 while maintaining micromolar potencies. The work demonstrates a route to differentiate compound selectivity between mono- and poly-ribosyltransferases of the human ARTD family.


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