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Ligand coordinates LIGCOO and receptor coordinates PROTCO mistakenly swapped in BindingSiteReport.halogen_info #185

@AAriam

Description

@AAriam

plip.exchange.report.BindingSiteReport mistakenly assigns receptor coordinates to LIGCOO and ligand coordinates to PROTCO.

To Reproduce
Using PDB-ID 3W32 as an example:

from plip.structure.preparation import PDBComplex
from plip.exchange.report import BindingSiteReport

c = PDBComplex()
c.load_pdb("3w32.pdb")
c.analyze()
r = BindingSiteReport(c.interaction_sets["W32:A:1101"])
print(r.halogen_features)
print(r.halogen_info)

outputs:

('RESNR',
 'RESTYPE',
 'RESCHAIN',
 'RESNR_LIG',
 'RESTYPE_LIG',
 'RESCHAIN_LIG',
 'SIDECHAIN',
 'DIST',
 'DON_ANGLE',
 'ACC_ANGLE',
 'DON_IDX',
 'DONORTYPE',
 'ACC_IDX',
 'ACCEPTORTYPE',
 'LIGCOO',
 'PROTCOO')

and

[(766,
  'MET',
  'A',
  1101,
  'W32',
  'A',
  False,
  '3.56',
  '167.96',
  '115.57',
  2583,
  'F',
  516,
  'O2',
  (11.637, 26.292, 3.487),
  (13.559, 27.856, 6.039)),
 (788,
  'LEU',
  'A',
  1101,
  'W32',
  'A',
  False,
  '3.30',
  '156.29',
  '104.68',
  2585,
  'Cl',
  677,
  'O2',
  (14.427, 36.716, 5.524),
  (15.137, 34.343, 7.702)),
 (790,
  'THR',
  'A',
  1101,
  'W32',
  'A',
  True,
  '3.44',
  '176.07',
  '96.86',
  2582,
  'F',
  695,
  'O3',
  (10.789, 31.611, 8.765),
  (13.166, 29.438, 7.562))]

So, r.halogen_features says the last element is the receptor coordinates and the second last element is the ligand coordinates; however, it's the other way around.

Additional context
PLIP version: 2.4.0

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