Ondrej Gutten
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View article: Design of Zn‐Binding Peptide(s) from Protein Fragments
Design of Zn‐Binding Peptide(s) from Protein Fragments Open
We designed a minimalistic zinc(II)‐binding peptide featuring the Cys 2 His 2 zinc‐finger motif. To this aim, several tens of thousands of (His/Cys)‐X n ‐(His/Cys) protein fragments ( n =2–20) were first extracted from the 3D protein struc…
View article: Acidity constants and protonation sites of cyclic dinucleotides determined by capillary electrophoresis, quantum chemical calculations, and NMR spectroscopy
Acidity constants and protonation sites of cyclic dinucleotides determined by capillary electrophoresis, quantum chemical calculations, and NMR spectroscopy Open
Cyclic dinucleotides (CDNs) are important second messengers in bacteria and eukaryotes. Detailed characterization of their physicochemical properties is a prerequisite for understanding their biological functions. Herein, we examine acid–b…
View article: Synthesis and Biological Evaluation of Phosphoester and Phosphorothioate Prodrugs of STING Agonist 3′,3′-c-Di(2′F,2′dAMP)
Synthesis and Biological Evaluation of Phosphoester and Phosphorothioate Prodrugs of STING Agonist 3′,3′-c-Di(2′F,2′dAMP) Open
Cyclic dinucleotides (CDNs) are second messengers that bind to the stimulator of interferon genes (STING) and trigger the expression of type I interferons and proinflammatory cytokines. Here we evaluate the activity of 3',3'-c-di(2'F,2'dAM…
View article: Ligand Strain and Its Conformational Complexity Is a Major Factor in the Binding of Cyclic Dinucleotides to STING Protein
Ligand Strain and Its Conformational Complexity Is a Major Factor in the Binding of Cyclic Dinucleotides to STING Protein Open
STING (stimulator of interferon genes) is a key regulator of innate immunity that has recently been recognized as a promising drug target. STING is activated by cyclic dinucleotides (CDNs) which eventually leads to expression of type I int…
View article: Ligand Strain and Its Conformational Complexity Is a Major Factor in the Binding of Cyclic Dinucleotides to STING Protein
Ligand Strain and Its Conformational Complexity Is a Major Factor in the Binding of Cyclic Dinucleotides to STING Protein Open
STING (stimulator of interferon genes) is a key regulator of innate immunity that has recently been recognized as a promising drug target. STING is activated by cyclic dinucleotides (CDNs) which eventually leads to expression of type I int…
View article: Conformational energies and equilibria of cyclic dinucleotides<i>in vacuo</i>and in solution: computational chemistry<i>vs.</i>NMR experiments
Conformational energies and equilibria of cyclic dinucleotides<i>in vacuo</i>and in solution: computational chemistry<i>vs.</i>NMR experiments Open
Computational “error bars” for modelling cyclic dinucleotides – NMR experimentvs.quantum mechanics and molecular dynamics.
View article: Enzymatic Preparation of 2′–5′,3′–5′-Cyclic Dinucleotides, Their Binding Properties to Stimulator of Interferon Genes Adaptor Protein, and Structure/Activity Correlations
Enzymatic Preparation of 2′–5′,3′–5′-Cyclic Dinucleotides, Their Binding Properties to Stimulator of Interferon Genes Adaptor Protein, and Structure/Activity Correlations Open
Cyclic dinucleotides are second messengers in the cyclic GMP-AMP synthase (cGAS)-stimulator of interferon genes (STING) pathway, which plays an important role in recognizing tumor cells and viral or bacterial infections. They bind to the S…
View article: CCDC 1053276: Experimental Crystal Structure Determination
CCDC 1053276: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: How simple is too simple? Computational perspective on importance of second-shell environment for metal-ion selectivity
How simple is too simple? Computational perspective on importance of second-shell environment for metal-ion selectivity Open
Factors determining metal-ion selectivity in peptidic sites were elucidated using the recently benchmarked DFT(BP86-D3//COSMO-RS) computational protocol.