Mg elemental ion "unspecified charge" ERROR

HADDOCK
1

Hello,

I am trying to dock two proteins, 1 with a Mg atom. HADDOCK 2.4 sends an error when I input my files “your PDB contains an elemental ion MG without specified charge”. When I try to name my atom MG2+, and residue MG2 in the PDB the column is shifted and the formatting is incorrect. How do I resolve this? (Mg2+ ions is an important element of the GTPase protein)

Sincerely,

LFM

2

In our Library page you can see more information about the ion formatting, please have a look: HADDOCK Web Server - Settings.

Have a look at the PDB file format documentation if you need help figuring out where the spaces should be.

https://www.wwpdb.org/documentation/file-format-content/format33/v3.3.html

Good luck!