Non-standard amino acid

HADDOCK
1

Dear Bonvin lab and community

I am currently looking at the effects of histone citrullination on histone-TLR interactions. I plan to use ab initio docking to model flexible histone N-terminal peptides with and without citrulline, docked with TLR2.

However, I noticed that citrulline (PDB code CIR) is currently not supported by HADDOCK according to the library: HADDOCK Web Server - Settings

Just wondering, is there any way to get around this? Is there a manual way of doing it? Thought I would give it and try and ask:)

Any advice is appreciated.

-Aggie

2

Indeed currently not supported.

It should not be too complicated to add it, but does require some work/testing first.

3

Hi Alex

Thank you for the quick reply. Let me know if citrulline gets added, that would be amazing.

Kind regards,
Aggie