TRITON 4 : software for ligand-binding protein engineering
PROKOP, Martin, Jan ADAM, Zdeněk KŘÍŽ, Michaela WIMMEROVÁ and Jaroslav KOČA. TRITON 4 : software for ligand-binding protein engineering. 2009. |
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Basic information | |
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Original name | TRITON 4 : software for ligand-binding protein engineering |
Name in Czech | TRITON 4 : program pro in silico inženýrství ligandy-vázajicich proteinů |
Authors | PROKOP, Martin (203 Czech Republic, guarantor), Jan ADAM (203 Czech Republic), Zdeněk KŘÍŽ (203 Czech Republic), Michaela WIMMEROVÁ (203 Czech Republic) and Jaroslav KOČA (203 Czech Republic). |
Edition | 2009. |
Other information | |
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Original language | English |
Type of outcome | Software |
Field of Study | 10600 1.6 Biological sciences |
Country of publisher | Czech Republic |
Confidentiality degree | is not subject to a state or trade secret |
WWW | Website of the software TRITON |
RIV identification code | RIV/00216224:14310/09:00029247 |
Organization unit | Faculty of Science |
Keywords (in Czech) | grafický software; design proteinů; protein-ligand dokování |
Keywords in English | graphical software; protein engineering; protein-ligand docking; |
Technical parameters | software pro proteinove inzenyrstvi |
Tags | graphical software, Protein engineering, protein-ligand docking |
Tags | International impact |
Changed by | Changed by: prof. RNDr. Jaroslav Koča, DrSc., učo 610. Changed: 4/4/2009 11:04. |
Abstract |
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The program TRITON 4 is a graphical tool for computer-aided protein engineering. It implements methodology of computational site-directed mutagenesis to design new protein mutants with required properties. It uses the external program MODELLER to model structures of new protein mutants based on the wild-type structure by homology modelling method. Ligand binding properties of the mutants can be studied by docking methodology using the external program AutoDock. Ligand binding modes and affinities of individual protein mutants are obtained as a result. Binding properties can also be analyzed by visualization of affinity maps or by calculation of electrostatic potential between ligand and individual residues of binding site. The program TRITON 4 offers graphical tools for preparation of the input files and for visualization of output data. The program uses projects to organize computational data. The program TRITON 4 is available for Linux operating system.Executable files are available free of charge for academic users. |
Abstract (in Czech) |
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Program TRITON 4 je graficky orientovaný software pro počítačový design proteinů. Implementovaná metodika počítačové místně-cílené mutageneze umožňuje navrhnout mutanty proteinů s požadovanými vlastnostmi. Pro modelování struktur mutantů je používána metoda homologního modelování prostřednictvím externího programu MODELLER. Schopnost modelovaných mutantů vázat ligandy je studována metodou molekulárního dokingu ve spolupráci s externím programem AutoDock. To umožňuje získat vazebné mody ligandu a vazebné energie. Vazebné vlastnosti mohou být také analyzovány prostřednictvím afinitních map nebo elektrostatické interakce mezi ligandem a jednotlivými residui ve vazebném centru. Program TRITON 4 poskytuje grafické nástroje pro přípravu vstupních souborů a vizualizaci výstupních dat. Program umožňuje organizovat výpočetní data prostřednictvím projektů. Program TRITON 4 je dostupný pro operční systém Linux. Program je k dispozici zdarma pro akademické uživatele. |
Links | |
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GA303/09/1168, research and development project | Name: Lektiny z lidských patogenů - struktura, funkce, inženýrství |
Investor: Czech Science Foundation, Lectins from human pathogens - structure, function, engineering | |
LC06030, research and development project | Name: Biomolekulární centrum |
Investor: Ministry of Education, Youth and Sports of the CR, Biomolecular centre | |
MSM0021622413, plan (intention) | Name: Proteiny v metabolismu a při interakci organismů s prostředím |
Investor: Ministry of Education, Youth and Sports of the CR, Proteins in metabolism and interaction of organisms with the environment |
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