NDLI: Structural Insights into the Trp-Cage Folding Intermediate Formation

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Simulations of Guest Transport in Clathrates of Dianin’s Compound and Hydroquinone

Facile Synthesis and Thermoelectric Properties of Self-assembled $Bi_{2}Te_{3}$ One-Dimensional Nanorod Bundles

Structure and Dynamics of Molecular Rods in Membranes: Application of a Spin-Labeled Rod

One-Step Synthesis of Small-Sized and Water-Soluble $NaREF_{4}$ Upconversion Nanoparticles for In Vitro Cell Imaging and Drug $Delivery^{†}$

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Guest-Triggered Supramolecular Isomerism in a Pillared-Layer Structure with Unusual Isomers of Paddle-Wheel Secondary Building Units by Reversible Single-Crystal-to-Single-Crystal Transformation

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Facile Synthesis of Thermal- and Photostable Titania with Paramagnetic Oxygen Vacancies for Visible-Light Photocatalysis

An Investigation of 1:1 Adducts of Gallium Trihalides with Triarylphosphines by Solid-State $^{69/71}Ga$ and $^{31}P NMR$ Spectroscopy

Magnesium Catalysis of Imine Hydroboration

Structures of Uncharacterised Polymorphs of Gallium Oxide from Total Neutron Diffraction

Pronounced Solvent Effect on the Hydrostannylation of Propargylic Alcohol Derivatives with $nBu_{3}SnH/Et_{3}B$ at Room Temperature

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Structural Insights into the Trp-Cage Folding Intermediate Formation

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Structural Insights into the Trp-Cage Folding Intermediate Formation

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Stráner, Pál Huszár, Kristóf Rovó, Petra Láng, András Nyitray, László Perczel, András Bartha, István
Description	Author Affiliation: Rovó P ( Laboratory of Structural Chemistry and Biology, Institute of Chemistry and Protein Modeling Group of HAS-ELTE, Eötvös Loránd University, 1117 Budapest, Pázmány Péter sétány 1/A, Hungary.)
Abstract	Számos in vitro és in silico feltekeredési tanulmány tárgyát képezte már kis méretének köszönhetően a mindössze 20 aminosavból felépülő Trp-kalitka mini-fehérje. Elsőként itt számolunk be és adunk atomi felbontású képet ezen természetes polimer több-lépésben történő feltekeredéséről. A $^{15}N$ és $^{13}C/^{15}N$ jelölt fehérjék hőmérsékletfüggő NMR mérései alapján különböző köztes-állapokat figyeltünk meg és jellemeztünk mind semleges, mind savas pH-n. A spektrumok elemzésére egy új dekonvolúciós eljárást dolgoztunk ki, olyat amellyel egyaránt jellemezni tudtuk az egymással gyorsan cserélődő s ezért tiszta formáikban „láthatatlan“ fel- és letekeredett, valamint közbülső állapotokat. Egy alkalmas nem-lineáris illesztési módszert használva meghatároztuk a több-lépéses feltekeredési folyamat termodinamikai paramétereit $(ΔH^{F–I},$ $T_{m}^{F–I},$ $ΔC_{p}^{F–I}$ és $ΔH^{I–U},$ $T_{m}^{I–U},$ $ΔC_{p}^{I–U}),$ valamint a „láthatatlan” teljesen tiszta állapotok NMR kémiai-eltolódásértékeit. A Trp-kalitka feltekeredése során több megkülönböztethető közbülső állapot kialakulását tapasztaljuk. Semleges közegben egy, az NMR időskálán mérve gyorsan cserét mutató, míg savas közegben két lassabban cserélődő intermedier figyelhető meg. A gyorsan cserélődő köztiállapot térszerkezete hasonlít a natív térszerkezethez, a különbség mindössze a $G^{11}G^{15}$ újonnan kialakuló α-helikális szegmensre korlátozódik. A lassan cserélődő intermedier belső dinamikájára nézve mozgékony, térszerkezetét tekintve majdnem teljesen rendezetlen. Itt a $G^{11}P^{12}$ peptidkötés konformációja lehet akár cisz, akár transz térállású. Heteronukleáris relaxációs mérések, illetve molekuladinamikai szimulációk segítségével feltártuk a fehérjegerinc belső mozgékonyságának és a téralkat-átrendeződésnek molekuláris hátterét. Az a tény, hogy in vitro atomi szintű szerkezeti és dinamikai információk gyűjthetők a Trp-kalitka minifehérje intermedierjeiről egyben explicit utalást is ad arról, hogy milyen is e fehérje-feltekeredésének potenciális energiafelülete. Az általunk most bemutatott kísérleti eredmények további in silico szimulációkhoz szolgáltatnak értékes adatsorokat.
ISSN	09476539
e-ISSN	15213765
Journal	Chemistry - A European Journal
Issue Number	8
Volume Number	19
Language	English
Publisher	Wiley-VCH;ChemPubSoc Europe
Publisher Date	2013-02-18
Publisher Place	Germany
Access Restriction	Open
Subject Keyword	Peptides Chemical Synthesis Protein Folding Hydrogen-Ion Concentration Magnetic Resonance Spectroscopy Models, Molecular Chemistry Protein Conformation Temperature Thermodynamics Research Support, Non-U.S. Gov't
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Catalysis

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