Difference between revisions of "AutoDock4/C2/Receptor-Preparation-for-Docking/English"
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'''Title Slide''' | '''Title Slide''' | ||
− | ||Welcome to this spoken tutorial on '''Receptor Preparation for Docking''' | + | ||Welcome to this spoken tutorial on '''Receptor Preparation for Docking'''. |
|- | |- | ||
||'''Slide Number 2''' | ||'''Slide Number 2''' | ||
Line 15: | Line 15: | ||
||In this tutorial, we will learn to, | ||In this tutorial, we will learn to, | ||
− | Open the receptor pdb file on the ADT display panel. | + | Open the receptor '''pdb''' file on the '''ADT''' display panel. |
Line 27: | Line 27: | ||
'''Learning Objectives''' | '''Learning Objectives''' | ||
− | ||Remove the ligand molecule crystallized along with the receptor | + | ||Remove the '''ligand''' molecule crystallized along with the receptor. |
Line 37: | Line 37: | ||
||Here I am using | ||Here I am using | ||
− | '''Ubuntu Linux '''OS version 20.04 | + | '''Ubuntu Linux '''OS version 20.04. |
− | Auto Dock Tools version 1.5.7 | + | Auto Dock Tools version 1.5.7. |
|- | |- | ||
Line 45: | Line 45: | ||
'''Pre-requisites''' | '''Pre-requisites''' | ||
− | ||To follow this tutorial | + | ||To follow this tutorial learner should be familiar with, |
Topics in basic bioinformatics. | Topics in basic bioinformatics. | ||
− | Basic operations on AutoDock Tools interface. | + | Basic operations on '''AutoDock''' Tools interface. |
|- | |- | ||
Line 68: | Line 68: | ||
Cursor on ADT interface. | Cursor on ADT interface. | ||
− | || | + | ||Let us open the terminal. |
− | Open AutoDock Tools interface using the terminal. | + | Open '''AutoDock''' Tools interface using the terminal. |
− | At the terminal prompt type''' adt''' and press enter. | + | At the terminal prompt type ''' adt''' and press enter. |
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Click on '''Remind Me Later''' button to open the '''ADT''' interface. | Click on '''Remind Me Later''' button to open the '''ADT''' interface. | ||
|- | |- | ||
− | ||On the menu bar, click '''File '''> '''Read molecule''' | + | ||On the menu bar, click '''File '''> '''Read molecule.''' |
− | Cursor on''' Read molecule''' window | + | Cursor on''' Read molecule''' window. |
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Click on the Open button at the bottom-right. | Click on the Open button at the bottom-right. | ||
− | ||On the menu bar, click on '''File '''click on '''Read molecule | + | ||On the menu bar, click on '''File ''' and then click on '''Read molecule'''. |
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− | Click on the '''Edit '''menu and select '''Delete water''' option. | + | Click on the '''Edit ''' menu and select '''Delete water''' option. |
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Cursor on the oval button. | Cursor on the oval button. | ||
− | ||On the left side of the dashboard, click on a small oval button in the '''S '''column next to 2vta. | + | ||On the left side of the dashboard, click on a small oval button in the '''S ''' column next to '''2vta'''. |
− | This will select | + | This will select or deselect the atoms in the '''2vta''' structure. |
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Click on the OK button. | Click on the OK button. | ||
− | ||On the menu bar, click on '''Edit '''and ''' | + | ||On the menu bar, click on '''Edit ''' and select '''Hydrogens'''. |
− | + | From the sub-menu select '''Add'''. | |
'''Add Hydrogens''' dialog box opens. | '''Add Hydrogens''' dialog box opens. | ||
− | Select the '''All Hydrogens '''radio button. | + | Select the '''All Hydrogens ''' radio button. |
This button is already selected for me. | This button is already selected for me. | ||
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− | Chain A appears on the dashboard. Click on the small plus '''(+) '''sign on the left side of A to see the residue information. | + | Chain A appears on the dashboard. |
+ | |||
+ | Click on the small plus '''(+) '''sign on the left side of A to see the residue information. | ||
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Click on the Continue button in the pop-up. | Click on the Continue button in the pop-up. | ||
− | ||To delete this structure from the receptor, click on '''Edit '''on the menu bar | + | ||To delete this structure from the receptor, click on '''Edit '''on the menu bar. |
+ | |||
+ | Select '''Delete''' and then select ''' Delete selected atoms'''. | ||
+ | |||
+ | A warning pop up appears. | ||
− | + | Read the message and click on the '''Continue''' button in the pop-up. | |
|- | |- | ||
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||Now the receptor is ready for grid generation. | ||Now the receptor is ready for grid generation. | ||
|- | |- | ||
− | ||Open the '''File '''menu. Scroll down and click on''' Save''' option. | + | ||Open the '''File '''menu. Scroll down and click on ''' Save''' option. |
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− | Cursor on ''' Save Session in File | + | Cursor on ''' Save Session in File''' dialog box. |
− | ||Let us save the receptor in the current state . | + | ||Let us save the receptor in the current state. |
Open the '''File '''menu. | Open the '''File '''menu. | ||
− | Scroll down and click on''' Save''' option. | + | Scroll down and click on ''' Save''' option. |
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− | Choose the Files of Type as ''' Pmv session files (.psf)'''. | + | Choose the Files of Type as '''Pmv session files (.psf)'''. |
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− | Opened the receptor '''pdb '''file on the '''ADT''' display panel. | + | Opened the receptor '''pdb ''' file on the '''ADT''' display panel. |
Line 284: | Line 290: | ||
Summary slide | Summary slide | ||
− | ||Removed the '''ligand '''molecule crystallized along with the receptor. | + | ||Removed the '''ligand ''' molecule crystallized along with the receptor. |
Latest revision as of 12:00, 9 November 2023
Visual Cue | Narration |
Slide Number 1
Title Slide |
Welcome to this spoken tutorial on Receptor Preparation for Docking. |
Slide Number 2
Learning Objectives |
In this tutorial, we will learn to,
Open the receptor pdb file on the ADT display panel.
|
Slide Number 3
Learning Objectives |
Remove the ligand molecule crystallized along with the receptor.
|
Slide Number 4
System Requirement |
Here I am using
Ubuntu Linux OS version 20.04. Auto Dock Tools version 1.5.7. |
Slide Number 5
Pre-requisites |
To follow this tutorial learner should be familiar with,
Topics in basic bioinformatics. Basic operations on AutoDock Tools interface. |
Slide number 6
Code Files |
The input files required for this tutorial are available in the Code files link.
Please download and extract the files. Make a copy of all the files and then use them for practising. |
Open the terminal using Show Applications menu.
At the terminal prompt type adt and press enter.
|
Let us open the terminal.
Open AutoDock Tools interface using the terminal.
|
On the menu bar, click File > Read molecule.
|
On the menu bar, click on File and then click on Read molecule.
|
Cursor on display panel. | A 3D model of the receptor appears on the display panel. |
Cursor on 3D model on the display panel. | We need to remove solvent, ligand and refine the crystal structure. |
Click on the Edit menu and select the Delete water option. | To remove water molecules from the structure:
|
Click on a small oval button in the S column next to 2vta.
Cursor on the oval button. |
On the left side of the dashboard, click on a small oval button in the S column next to 2vta.
All the atoms in the structure are highlighted as yellow dots. |
On the menu bar, click on Edit >> Hydrogens >> Add.
Click on the OK button. |
On the menu bar, click on Edit and select Hydrogens.
From the sub-menu select Add.
Select the All Hydrogens radio button. This button is already selected for me.
Leave them as such.
|
Zoom and show the hydrogens added to the structure. (White sticks). | Now you will see the hydrogens added to the 2vta structure on the display as white sticks. |
Click on the yellow oval selection button. | Click on the yellow oval selection button again to deselect the protein. |
Click on the small plus (+) button on the left side of 2vta on the left dashboard.
Click on the small plus (+) sign on the left side of A.
|
Now we need to remove the ligand molecule crystallized along with the protein receptor.
Click on the small plus (+) sign on the left side of A to see the residue information.
The button becomes yellow. |
Select Edit >> Delete >> Delete selected atoms.
|
To delete this structure from the receptor, click on Edit on the menu bar.
Select Delete and then select Delete selected atoms.
Read the message and click on the Continue button in the pop-up. |
Cursor on the ADT panel. | Now the receptor is ready for grid generation. |
Open the File menu. Scroll down and click on Save option.
|
Let us save the receptor in the current state.
Scroll down and click on Save option.
|
In the file name field, type as 2vta-receptor-prep.
|
Type the file name in the given field and save in the current working directory.
|
Open the working directory (home directory) to show the file.
Cursor on the ADT panel. |
The session is saved in my working directory with the file extension .psf.
We will open this session for the grid generation process.
|
Click on File menu and Exit.
|
Exit ADT by clicking on File menu and Exit.
|
Slide Number 7
Summary slide
|
With this we we come to the end of this tutorial.
|
Slide Number 8
Summary slide |
Removed the ligand molecule crystallized along with the receptor.
|
Slide Number 9
|
As an assignment,
|
Slide Number 10
|
|
Slide Number 11
|
|
Slide Number 12
Forum |
Please post your timed queries in this forum. |
Slide Number 13
Acknowledgement |
Spoken Tutorial project was established by the Ministry of Education (MoE), Govt. of India |
Thank you for joining. |