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courses:public:vmd [2016/06/21 08:47] richter [Visualization of electrostatic potentials] |
courses:public:vmd [2016/06/21 09:43] stank [Visualization of electrostatic potentials] |
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| //**Goal: Compare structures from different organisms or different folds**// | //**Goal: Compare structures from different organisms or different folds**// | ||
| <code> | <code> | ||
| - | * Sometimes similar proteins exist in different species - they may perform the same function | + | * Sometimes similar proteins exist in different species - they may perform the same function, |
| - | but have different sequence. It is useful to compare structures of these proteins. | + | but have different sequences. Therefore, it is useful to compare structures of these proteins. |
| To do that, one needs to align the proteins based on their sequence | To do that, one needs to align the proteins based on their sequence | ||
| and sometimes also taking the structure into account. | and sometimes also taking the structure into account. | ||
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| - What region displays largest difference between the two structures[[courses:hidden:vmd#Alignment of proteins|_?_]] | - What region displays largest difference between the two structures[[courses:hidden:vmd#Alignment of proteins|_?_]] | ||
| <code> | <code> | ||
| - | * Right click on each molecule and save its coordinates | + | * In the VMD Main window select the molecule of 1yer and right click on it to save its coordinates. |
| - | (only save the protein part "Chain A") in a file called 1YER_aligned.pdb and 2yer_aligned.pdb | + | Choose only the protein part (chain A) in 'Selected Atoms' and save it in a file called 1YER_aligned.pdb and repeat these steps also for the other molecule 2ior_aligned.pdb |
| * Close the VMD program | * Close the VMD program | ||
| </code> | </code> | ||
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| <code> | <code> | ||
| - | * Use the aligned Proteins from the previous section (load the previously saved coordinates). | + | * Start VMD again and use the aligned Proteins from the previous section (load the previously saved coordinates). |
| The proteins should show up as aligned entities. | The proteins should show up as aligned entities. | ||
| * Go to the PDB2PQR webserver: http://nbcr-222.ucsd.edu/pdb2pqr_2.1.1/ | * Go to the PDB2PQR webserver: http://nbcr-222.ucsd.edu/pdb2pqr_2.1.1/ | ||
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| * Repeat for both structures and unpack the *.dx.gz file. | * Repeat for both structures and unpack the *.dx.gz file. | ||
| </code> | </code> | ||
| - | In the repective pqr files, what are the net charges for the two proteins[[courses:hidden:vmd#Alignment of proteins|_?_]] | + | In the respective pqr files, what are the net charges for the two proteins[[courses:hidden:vmd#Alignment of proteins|_?_]] |
| <code> | <code> | ||
| * To visualize the electrostatic potential, select in the vmd main window the molecule 1yer. | * To visualize the electrostatic potential, select in the vmd main window the molecule 1yer. | ||
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| {{courses:hidden:visualizationstatesbasicvmdtutorial.zip|Visualization states from basic tutorial}} | {{courses:hidden:visualizationstatesbasicvmdtutorial.zip|Visualization states from basic tutorial}} | ||
| - | {{:courses:hidden:hsp90_aligned_electrostatics.zip|Visualizationstate alignment and electrostatics}} | + | {{:courses:hidden:hsp90_aligned_electrostatics.zip|Visualization state alignment and electrostatics}} |
