In silico predikce vazebných vlastností lektínu RS20L
Táto práca bola zameraná na in silico štúdium väzbových vlastností lektínu RS20L metódou molekulárneho dokovania a simuláciou molekulovej dynamiky. Lektín obsahuje dva typy väzbových miest, ktoré sa pravdepodobne líšia v sacharidovej špecifite. V žliabkovom mieste boli identifikované tri molekuly vo...
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| Typ dokumentu: | VŠ práce nebo rukopis |
| Jazyk: | Slovenština |
| Vydáno: |
2011
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| Témata: | |
| On-line přístup: | http://is.muni.cz/th/211499/prif_m/ |
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| 072 | 7 | |a 577 |x Biochemie. Molekulární biologie. Biofyzika |2 Konspekt |9 2 | |
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| 100 | 1 | |a Ďurech, Michal |7 xx0257045 |% UČO 211499 |4 dis | |
| 242 | 1 | 0 | |a In silico prediction of lectin RS20L binding properties |y eng |
| 245 | 1 | 0 | |a In silico predikce vazebných vlastností lektínu RS20L |h [rukopis] / |c Michal Ďurech |
| 260 | |c 2011 | ||
| 300 | |a 69 l. : |b il. | ||
| 500 | |a Vedoucí práce: Michaela Wimmerová | ||
| 502 | |a Diplomová práce (Mgr.)--Masarykova univerzita, Přírodovědecká fakulta, 2011 | ||
| 520 | 2 | |a Táto práca bola zameraná na in silico štúdium väzbových vlastností lektínu RS20L metódou molekulárneho dokovania a simuláciou molekulovej dynamiky. Lektín obsahuje dva typy väzbových miest, ktoré sa pravdepodobne líšia v sacharidovej špecifite. V žliabkovom mieste boli identifikované tri molekuly vody, ktoré by potenciálne mohli sprostredkovať interakciu medzi lektínom a sacharidom, z ktorých dve boli potvrdené analýzou hustoty vody zo simulácie molekulovej dynamiky. Prítomnosť molekúl vody v relatívne plytkom žliabkovom väzbovom mieste znemožnila ďalšiu predikciu sacharidovej špecifity, keďže pri väzbe rôznych sacharidov je možná rozdielna poloha molekúl vody. Vo vreckovom väzbovom mieste bola molekulárnym dokovaním identifikovaná prítomnosť jednej molekuly vody sprostredkujúcej interakciu lektínu so sacharidom. Analýza hustoty vody zo simulácie MD jej prítomnosť nepotvrdila, preto možno usudzovať na určitú špecifitu vreckového miesta pre rozpoznanie špecifického sacharidu. Pomocou do |% cze | |
| 520 | 2 | 9 | |a This thesis is focused on in silico prediction of binding properties of Ralstonia solanacearum lectin RS20L by means of molecular docking and molecular dynamics simulations. In lectin RS20L there were identified two types of binding sites probably with different sugar specificity. Three water molecules were found in a groove binding site which could mediate saccharide binding to the lectin structure. Two of them were confirmed by water density analysis from molecular dynamics simulation. Presence of water molecules in relatively superficial groove binding site disallows the prediction of saccharide specificity because the position of waters could differ from one saccharide to another. Only one water molecule potentially mediating the binding was identified by docking experiments in a pocket binding site. Analysis of water density from MD simulation did not confirm its presence that could indicate certain specificity of the pocket binding site for saccharide recognition. Docking studies |9 eng |
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| 650 | 0 | 9 | |a molecular dynamics |2 eczenas |
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| 710 | 2 | |a Masarykova univerzita. |b Ústav biochemie |7 ko2015866760 |4 dgg | |
| 856 | 4 | 1 | |u http://is.muni.cz/th/211499/prif_m/ |
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