X‐ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan–McDermid Syndrome
Sign Up to like & getrecommendations! Published in 2018 at "ChemMedChem"
DOI: 10.1002/cmdc.201800344
Abstract: CLK2 inhibition has been proposed as a potential mechanism to improve autism and neuronal functions in Phelan–McDermid syndrome (PMDS). Herein, the discovery of a very potent indazole CLK inhibitor series and the CLK2 X‐ray structure… read more here.
Keywords: clk2 inhibitors; clk2; ray structures; ray ... See more keywords
X-ray Structures of the Post-fusion 6-Helix Bundle of the Human Syncytins and their Functional Implications
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Biology"
DOI: 10.1016/j.jmb.2019.10.020
Abstract: Abstract The retroviral envelope-derived proteins syncytin-1 and syncytin-2 (syn1 and syn2) drive placentation in humans by forming a syncytiotophoblast, a structure allowing for an exchange interface between maternal and fetal blood during pregnancy. Despite their… read more here.
Keywords: post fusion; form; ray structures; helix ... See more keywords
X-ray structures and electronic properties of the 1,1′,2,2′- and 1,1′,3,3′-tetra-t-butylferrocenium(1+) cations
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DOI: 10.1016/j.poly.2016.09.027
Abstract: Abstract The compounds 1,1′,2,2′- and 1,1′,3,3′-tetra-t-butylferrocene (1,2-BUT and 1,3-BUT, respectively) were oxidized with AgReO4 in dichloromethane and the ferrocenium(1+) salts were isolated, after recrystallization from acetone, as dark-blue or dark-green crystals of [1,2-BUT+][ReO4−] and [1,3-BUT+][ReO4−]·acetone,… read more here.
Keywords: properties tetra; butylferrocenium cations; structures electronic; electronic properties ... See more keywords
Identification of allosteric disulfides from labile bonds in X-ray structures
Sign Up to like & getrecommendations! Published in 2018 at "Royal Society Open Science"
DOI: 10.1098/rsos.171058
Abstract: Protein disulfide bonds link pairs of cysteine sulfur atoms and are either structural or functional motifs. The allosteric disulfides control the function of the protein in which they reside when cleaved or formed. Here, we… read more here.
Keywords: disulfide bonds; bond; disulfides labile; ray structures ... See more keywords
Subatomic resolution X-ray structures of green fluorescent protein
Sign Up to like & getrecommendations! Published in 2019 at "IUCrJ"
DOI: 10.1107/s205225251900246x
Abstract: Subatomic resolution X-ray structures of green fluorescent protein are reported. read more here.
Keywords: structures green; ray structures; subatomic resolution; green fluorescent ... See more keywords
Benchmarking quantum chemical methods with X-ray structures via structure-specific restraints
Sign Up to like & getrecommendations! Published in 2025 at "IUCrJ"
DOI: 10.1107/s2052252525004543
Abstract: Single-crystal X-ray structures measured at around 20 K to high resolution were refined with structure-specific restraints from quantum chemical molecule-in-cluster and full-periodic computations, which permits benchmarking levels of theory of varying sophistication. Restraints can then ‘augment’… read more here.
Keywords: benchmarking quantum; quantum chemical; ray structures; specific restraints ... See more keywords
X-Ray Structures of Some Heterocyclic Sulfones
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DOI: 10.3390/cryst15090750
Abstract: 1,4-Thiazine S,S-dioxide 1, the cis- and trans-isomers 2 and 3 of its precursor 2,6-diethoxy-1,4-oxathiane S,S-dioxide, and diethyl 2,3-dihydro-1,4-thiazine-3,5-dicarboxylate S,S-dioxide 4 have been fully characterised, both in solution by 1H and 13C NMR and in the… read more here.
Keywords: dioxide; solution; structures heterocyclic; ray structures ... See more keywords
X-ray Structures and Computational Studies of Two Bioactive 2-(Adamantane-1-carbonyl)-N-substituted Hydrazine-1-carbothioamides
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27238425
Abstract: Two biologically active adamantane-linked hydrazine-1-carbothioamide derivatives, namely 2-(adamantane-1-carbonyl)-N-(tert-butyl)hydrazine-1-carbothioamide) 1 and 2-(adamantane-1-carbonyl)-N-cyclohexylhydrazine-1-carbothioamide 2, have been synthesized. X-ray analysis was conducted to study the effect of the t-butyl and cyclohexyl moieties on the intermolecular interactions and conformation… read more here.
Keywords: adamantane carbonyl; adamantane; analysis; structures computational ... See more keywords