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

Result code in 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>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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

Original language description

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

Czech name

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

Czech description

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

Type

D - Article in proceedings

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

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

Publication year

2008

Confidentiality

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

Article name in the collection

33rd FEBS Congress and 11th IUBMB Conference

ISBN

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ISSN

1742-464X

e-ISSN

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Number of pages

1

Pages from-to

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Publisher name

BLACKWELL PUBLISHING

Place of publication

OXFORD

Event location

Athens

Event date

Jun 28, 2008

Type of event by nationality

WRD - Celosvětová akce

UT code for WoS article

000256633300521