DECIPHERING THE SUGAR PREFERENCE RULES - COMPUTER-ASSISTED PROTEIN ENGINEERING OF BACTERIAL LECTIN PA-IIL

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F08%3A00025002" target="_blank" >RIV/00216224:14310/08:00025002 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

DECIPHERING THE SUGAR PREFERENCE RULES - COMPUTER-ASSISTED PROTEIN ENGINEERING OF BACTERIAL LECTIN PA-IIL

Popis výsledku v původním jazyce

Lectin-saccharide interaction is a major player in the process of cell recognition. The study is focused on bacterial lectins responsible for virulence of the source bacteria, and developing a reliable in silico method capable of predicting the changes in binding behaviour, identifying promising directions leading to desired preference changes, reducing the time and cost related to performing the task in vitro. In silico mutagenesis (MODELLER/TRITON) was used to create mutant files and molecular docking(AUTODOCK/TRITON, DOCK/Chimera) to find the best binding orientations of lectins and saccharides. Molecular dynamics using AMBER software package was used to simulate physiological conditions more precisely, to further optimize the results and to evaluate the energetic properties. A comparison of experimental and computed values proved that the in silico method is able to correctly model the interaction and the preference changes in regard to mutations in the binding site. The study was

Název v anglickém jazyce

DECIPHERING THE SUGAR PREFERENCE RULES - COMPUTER-ASSISTED PROTEIN ENGINEERING OF BACTERIAL LECTIN PA-IIL

Popis výsledku anglicky

Lectin-saccharide interaction is a major player in the process of cell recognition. The study is focused on bacterial lectins responsible for virulence of the source bacteria, and developing a reliable in silico method capable of predicting the changes in binding behaviour, identifying promising directions leading to desired preference changes, reducing the time and cost related to performing the task in vitro. In silico mutagenesis (MODELLER/TRITON) was used to create mutant files and molecular docking(AUTODOCK/TRITON, DOCK/Chimera) to find the best binding orientations of lectins and saccharides. Molecular dynamics using AMBER software package was used to simulate physiological conditions more precisely, to further optimize the results and to evaluate the energetic properties. A comparison of experimental and computed values proved that the in silico method is able to correctly model the interaction and the preference changes in regard to mutations in the binding site. The study was

Druh

D - Stať ve sborníku

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2008

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název statě ve sborníku

33rd FEBS Congress and 11th IUBMB Conference

ISBN

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ISSN

1742-464X

e-ISSN

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Počet stran výsledku

1

Strana od-do

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Název nakladatele

BLACKWELL PUBLISHING

Místo vydání

OXFORD

Místo konání akce

Athens

Datum konání akce

28. 6. 2008

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

000256633300521