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Published 20 hours ago • verified publisher icon pharmai

HET record that is part of a biological polymer is recognized as ligand

Open snbolz opened this issue 4 years ago • 1 comments

Describe the bug For the PDB ID 4e0n, PLIP recognizes a HET record that is actually part of a biological polymer as ligand.

To Reproduce Steps to reproduce the behavior:

  1. Run the command plip -i 4e0n -yt
  2. Open the pymol files for the HET group HAO or see the entry for HAO in the text report
  3. The HET group HAO is part of the polymer chain, but PLIP recognizes it as ligand.

Expected behavior The HET group HAO should be recognized as part of the polymer chain and not as ligand.

Desktop (please complete the following information):

  • OS: Ubuntu 18.04.4 LTS
  • PLIP version: 2.1.4

snbolz avatar Sep 10 '20 11:09 snbolz

Hi @snbolz, thanks for reporting that issue! It is hard to recognize all polymer types for PLIP, but we will have a look. Migration to mmCIF would solve this issue.

fkaiserbio avatar Sep 21 '20 11:09 fkaiserbio