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problem in using "zinc_site_redesign" tool

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problem in using "zinc_site_redesign" tool

Hi everyone,

I want to dock a transition state model at the zinc site of human carbonic anhydrase II and redesign the protein. According to the paper (Computational redesign of a mononuclear zinc metalloenzyme for organophosphate hydrolysis. Nat Chem Biol. 2012 Feb 5;8(3):294-300. doi: 10.1038/nchembio.777.), I use ~/rosetta/tools/zinc_site_redesign module to do my job. Cleaning of PDB was successful, but when I tried to align the protein PDB with my transition state model, error occured:

python -f ~/Downloads/1CA2_clean_A.pdb -l ~/Downloads/TS1-penta.pdb
Traceback (most recent call last):
  File "", line 57, in <module>
  File "", line 44, in main
  File "/home/aspiration/rosetta/tools/zinc_site_redesign/", line 70, in generate_alignment_all
  File "/home/aspiration/rosetta/tools/zinc_site_redesign/", line 101, in get_atoms_from_ligand
KeyError: 'ZN1'

I've checked my PDBs and didn't find any atom called "ZN1". So what's the problem? Thank you for your help.

Post Situation: 
Mon, 2022-03-28 01:19