Issue with submitting peptide with N-terminal Cys using CYF code

HADDOCK
1

The HADDOCK category is meant to discuss any HADDOCK-related issue. For general information about HADDOCK refer to HADDOCK – Bonvin Lab
Hi,

The software is amazing, thank you!
Is there any way I can submit a peptide with N-terminal cysteine with the sulphur of the side chain coordinating to an iron? The problem is when I use the code CYF instead of CYS the N-terminal amine group only has one instead of two hydrogens.

Thank you!

2

The default is indeed uncharged termini because often the termini in a structure are the not real ones (e.g. density is missing).

You can make the N-ter charged if you wish (will then be -NH3+). For this you need expert access.

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