bis_protein_structure.DISULFIDE.readMMCIF_label

bis_protein_structure.DISULFIDE.readMMCIF_label(mmcif_path)[source]

Reads an MMCIF file and extracts chain and residue information.

Parameters:

mmcif_path (str) – Path to the MMCIF file.

Returns:

  • model (Bio.PDB.Model) – The first model from the parsed structure.

  • chains (list of str) – List of chain IDs present in the structure.

  • residue_dict (dict) – Dictionary mapping each chain to a dictionary of residue numbers and residue names. Format: {chain_id: {res_num: res_name}}.

  • residue_idx_edit (dict) – Dictionary that maps chain IDs to dictionaries which map residue numbers to indices based on their sequence order. Format: {chain_id: {res_num: index}}.

Notes

The function parses the MMCIF file, extracts chain and residue information, and then aligns the residue numbering with the label sequence identifiers provided in the MMCIF file. Only standard amino acids are included, and the sequence numbering is adjusted to fit a zero-based index for further processing.