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Using PyMol, I can show hydrogen bonds using Action -> Find -> Polar Contacts. This produces the contacts, but I want to show them clearly by only showing residues which have these contacts and nothing else (currently, the view is very unclear due to the rest of the protein ).

I want to select all residues that have the hydrogen bonds that I found. How can I do that?

Alternatively, what is a good way to show hydrogen bonds between two chains in a pocket, so that they are clearly visible?

Zubo
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1 Answers1

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You can find contacts around a ligand or a part of a molecule by defining those contacts as a new selection. Please read about selections here (https://pymolwiki.org/index.php/Select) or select with the mouse and then go to (sele) and rename it. Use the name myligand. Then, in the command line, you can search for contacts in 3.5 Å distance and name this selection contacts:

select contacts, myligand around 3.5

Note that I chose 3.5 Å assuming you have a PDB file where hydrogen atoms are not mapped due to low resolution. Of course, you will get all contacts in this distance and not just hydrogen bonds, therefore you'd create a selection within myligand before that only contain your atoms that would potentially participate in H-bonds.

In the next step you create a new selection contactsfull containing the whole residues of contacts using byres:

select contactsfull, byres contacts

Now you can independetly style contactsfull and your protein. To display the H-bonds, I would then use Find -> Polar Contacts, wich creates another selection with only the H-bonds that you can style as you like.

bunher
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  • Thank You. Is there an additional command to find and spit out the sequence number of the results from running these two commands in sequence? For example it would be helpful to know that it was `F at 101` from the protein that matched this criteria (without using the GUI manually). Could you update your answer to include it if so? Let me know if this is considered a separate question alltogether. – pulkitsinghal Mar 15 '22 at 20:32