MOLE 2.0: advanced approach for analysis of biomacromolecular channels

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Varování

Publikace nespadá pod Filozofickou fakultu, ale pod Středoevropský technologický institut. Oficiální stránka publikace je na webu muni.cz.
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SEHNAL David SVOBODOVÁ VAŘEKOVÁ Radka BERKA Karel PRAVDA Lukáš NAVRÁTILOVÁ Veronika BANÁŠ Pavel IONESCU Crina-Maria OTYEPKA Michal KOČA Jaroslav

Rok publikování 2013
Druh Článek v odborném periodiku
Časopis / Zdroj Journal of Cheminformatics
Fakulta / Pracoviště MU

Středoevropský technologický institut

Citace
www http://www.jcheminf.com/content/5/1/39
Doi http://dx.doi.org/10.1186/1758-2946-5-39
Obor Biochemie
Klíčová slova Channels; Tunnels; Pores; Protein structures; Cytochrome P450; CAM; BM3
Přiložené soubory
Popis Background Channels and pores in biomacromolecules (proteins, nucleic acids and their complexes) play significant biological roles, e.g., in molecular recognition and enzyme substrate specificity. Results We present an advanced software tool entitled MOLE 2.0, which has been designed to analyze molecular channels and pores. Benchmark tests against other available software tools showed that MOLE 2.0 is by comparison quicker, more robust and more versatile. As a new feature, MOLE 2.0 estimates physicochemical properties of the identified channels, i.e., hydropathy, hydrophobicity, polarity, charge, and mutability. We also assessed the variability in physicochemical properties of eighty X-ray structures of two members of the cytochrome P450 superfamily. Conclusion Estimated physicochemical properties of the identified channels in the selected biomacromolecules corresponded well with the known functions of the respective channels. Thus, the predicted physicochemical properties may provide useful information about the potential functions of identified channels. The MOLE 2.0 software is available at http://mole.chemi.muni.cz webcite.
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