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23 changes: 17 additions & 6 deletions education/HADDOCK24/HADDOCK24-protein-DNA-advanced/index.md
Original file line number Diff line number Diff line change
Expand Up @@ -505,11 +505,14 @@ In this part we will introduce you to some of the more powerful methods for gene
### Using this part
The topics covered in this part assume that you are familiar with the concept of "Ambiguous Interaction Restraints" and their basic setup using *active* and *passive* residues (See Reference for more information).

In this part, you will use a custom-made plugin for the `PyMol` molecular viewer to construct and visualise *AIR*s for the Cro-OR1 system.
This plugin (`AIRviewer.py`) comes as part of the tutorial data set, and you will be instructed on how to use it during the course of this part.
The plugin combines the ability to construct custom restraint sets for multi-body systems with the convenience of a visual appreciation of the resulting restraints network.
In this part, you will use a custom-made plugin for the PyMOL molecular viewer to construct and visualise *AIR*s for the Cro-OR1 system.
The plugin combines the ability to construct custom restraint sets for multi-body systems with the convenience of a visual appreciation of the resulting restraints network. **Download `AIRviewer3.py` using this** [**link**](https://surfdrive.surf.nl/files/index.php/s/GX1zKtcaCWq0nFk){:target="_blank"}.

An alternative to the use of this plugin is a special HADDOCK `Generate Restraints` web interface available at: [https://wenmr.science.uu.nl/haddock-restraints/](https://wenmr.science.uu.nl/haddock-restraints/)
**Note** that data archive includes `tools/AIRviewer.py`, which differs from the version linked above. The linked AIRviewer3 requires Python 3, while the one in `tools/` requires Python 2.

**Note** that `AIRviewer` is mainly useful when AIRs are generated by manually selecting residues in PyMOL. In most cases, it is more convenient and up to date to use the HADDOCK [Generate Restraints](https://wenmr.science.uu.nl/haddock-restraints/){:target="_blank"} web interface, the [haddock-restraints](https://github.com/haddocking/haddock-restraints){:target="_blank"} command-line tool, or to simply specify active/passive residues directly in the `Input parameters` section of the HADDOCK web server.

**Note** that `AIRviewer` is not the only way to visualize the restraints network. You can also use `haddock-restraints` with the `--pml` flag. See the [documentation](https://github.com/haddocking/haddock-restraints/pull/47){:target="_blank"} for more details.


#### Constructing AIRs for protein-DNA systems
Expand Down Expand Up @@ -558,10 +561,12 @@ load airsession.pdb

2) Setup PyMol to use the AIRviewer plugin

On the PyMol Command line (1):
Click on `Plugin`>>`Plugin Manager` on the top-right of the screen. A plugin menu will appear. Click on `Install New Plugin`, and `Choose file...`. Select `AIRviewer.py`, follow PyMol's instructions.

Alternatively, on the PyMol Command line (1):

<a class="prompt prompt-pymol">
run ../tools/AIRviewer.py<br>
run ../path/to/AIRviewer3.py # add actual path to AIRviewer3.py on your machine<br>
Activate PyMols sequence viewer (`S` button Figure 3, bottom-right option bar (3)).
</a>

Expand All @@ -574,6 +579,12 @@ The sequence viewer can be used to select residues.

The plugin is now activated and its functionality is available as a number of buttons on the right side panel (**Figure 3.2**). Let's start constructing the restraint set for our system in 4 steps (3-6). All steps are performed in the same PyMol session:

**Note** that AIRviewer3 requires manual actvation every time new PyMOL window is open. To do so, go to `Plugin Manager`>>`Installed Plugins`,
find `AIRviewer3` in the list and click `Load`. Please note that it is **mandatory** to upload a complex to PyMOL before loading `AIRviewer3`.
If no molecules are open in PyMOL, `AIRviewer3` loading will fail with the next error message:
`ERROR: no chain ID and no segid ID defined. Need one of these object of type 'NoneType' has no len()`
`Unable to initialize plugin 'AIRviewer' (pmg_tk.startup.AIRviewer3)`

3) Setup AIRs between conserved residues of helix 3 and nucleotide bases of OR1

<a class="prompt prompt-pymol">
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