Skip to content

transform_to_assembly is removing connections between symmetric ligands #432

Description

@roshkjr

When transform_to_assembly is called on structure of 1b11, the covalent linkage between C2 atoms of the symmetric ligand 3TL is lost. The complete ligand 3TL is only present in the assembly and the link is defined between different asymmetric units.

Outputs

Before generating assembly

st.connections
gemmi.ConnectionList([<gemmi.Connection covale1 A/3TL 201/C2 - A/3TL 201/C2>])

After generating assembly

st.connections
gemmi.ConnectionList([])

import gemmi

entry_id = '1b11'
st = gemmi.fetch.read_structure_with_code(entry_id, pdb_site='E')

how = gemmi.HowToNameCopiedChain.AddNumber
st.transform_to_assembly(assembly_name='1', how=how)
st.connections

gemmi version - 0.7.5

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions