User:Mary Mendoza/Notebook/CHEM572 Exp. Biological Chemistry II/2013/01/30: Difference between revisions
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**2Z7G (resolution 2.52 angstroms) | **2Z7G (resolution 2.52 angstroms) | ||
* The pdb.txt of these structures were downloaded. | * The pdb.txt of these structures were downloaded. | ||
[[Image:Prepwizard2.png|thumb|right|Protein Preparation Wizard_Import and Process Tab]] | |||
* On Maestro, opened the aspirin.prj and imported the downloaded structures of ADA. | * On Maestro, opened the aspirin.prj and imported the downloaded structures of ADA. | ||
* The structures of ADA were protonated according to the pH of 7.4. This was executed from: | * The structures of ADA were protonated according to the pH of 7.4. This was executed from: | ||
** Workflows > Protein preparation Wizard | ** Workflows > Protein preparation Wizard | ||
** On the Import and Process Tab, add H<sup>+</sup> (see image on the right side of the protein preparation wizard dialog box) | ** On the Import and Process Tab, add H<sup>+</sup> (see image on the right side of the protein preparation wizard dialog box) | ||
** Uncheck the delete waters on the dialog box and click preprocess. | ** Uncheck the delete waters on the dialog box and click preprocess. | ||
** Moving to the Refine Tab, changed the default pH of 7.0 to 7.4 | ** Moving to the Refine Tab, changed the default pH of 7.0 to 7.4 as shown below. | ||
** Then click Optimize | |||
** After optimization | |||
[[Image:Refine75.png]] | [[Image:Refine75.png]] |
Revision as of 13:07, 6 February 2013
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Molecular Fingerprinting and Docking of Compounds to the ADA active siteA. Opening Maestro
1. Finder > Services > New terminal at folder -or- 2. press the provided shortcut key F5
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