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import sys
import logging
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# Import the GEM-PRO class
from ssbio.pipeline.gempro import GEMPRO
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# Printing multiple outputs per cell
from IPython.core.interactiveshell import InteractiveShell
InteractiveShell.ast_node_interactivity = "all"
Set the logging level in logger.setLevel(logging.<LEVEL_HERE>) to specify how verbose you want the pipeline to be. Debug is most verbose.
CRITICALERRORWARNINGINFO (default)DEBUG
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# Create logger
logger = logging.getLogger()
logger.setLevel(logging.DEBUG) # SET YOUR LOGGING LEVEL HERE #
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# Other logger stuff for Jupyter notebooks
handler = logging.StreamHandler(sys.stderr)
formatter = logging.Formatter('[%(asctime)s] [%(name)s] %(levelname)s: %(message)s', datefmt="%Y-%m-%d %H:%M")
handler.setFormatter(formatter)
logger.handlers = [handler]
Set these three things:
ROOT_DIRPROJECT will be createdPROJECTLIST_OF_GENESA directory will be created in ROOT_DIR with your PROJECT name. The folders are organized like so:
ROOT_DIR
└── PROJECT
├── data # General storage for pipeline outputs
├── model # SBML and GEM-PRO models are stored here
├── genes # Per gene information
│ ├── <gene_id1> # Specific gene directory
│ │ └── protein
│ │ ├── sequences # Protein sequence files, alignments, etc.
│ │ └── structures # Protein structure files, calculations, etc.
│ └── <gene_id2>
│ └── protein
│ ├── sequences
│ └── structures
├── reactions # Per reaction information
│ └── <reaction_id1> # Specific reaction directory
│ └── complex
│ └── structures # Protein complex files
└── metabolites # Per metabolite information
└── <metabolite_id1> # Specific metabolite directory
└── chemical
└── structures # Metabolite 2D and 3D structure files
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# SET FOLDERS AND DATA HERE
import tempfile
ROOT_DIR = tempfile.gettempdir()
PROJECT = 'genes_GP'
LIST_OF_GENES = ['b0761', 'b0889', 'b0995', 'b1013', 'b1014', 'b1040', 'b1130', 'b1187', 'b1221', 'b1299']
PDB_FILE_TYPE = 'mmtf'
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# Create the GEM-PRO project
my_gempro = GEMPRO(gem_name=PROJECT, root_dir=ROOT_DIR, genes_list=LIST_OF_GENES, pdb_file_type=PDB_FILE_TYPE)
First, we need to map these IDs to their protein sequences. There are 2 ID mapping services provided to do this - through KEGG or UniProt. The end goal is to map a UniProt ID to each ID, since there is a comprehensive mapping (and some useful APIs) between UniProt and the PDB.
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# KEGG mapping of gene ids
my_gempro.kegg_mapping_and_metadata(kegg_organism_code='eco')
print('Missing KEGG mapping: ', my_gempro.missing_kegg_mapping)
my_gempro.df_kegg_metadata.head()
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# UniProt mapping
my_gempro.uniprot_mapping_and_metadata(model_gene_source='ENSEMBLGENOME_ID')
print('Missing UniProt mapping: ', my_gempro.missing_uniprot_mapping)
my_gempro.df_uniprot_metadata.head()
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# Set representative sequences
my_gempro.set_representative_sequence()
print('Missing a representative sequence: ', my_gempro.missing_representative_sequence)
my_gempro.df_representative_sequences.head()
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These are the ways to map sequence to structure:
You can only utilize option #1 to map to PDBs if there is a mapped UniProt ID set in the representative sequence. If not, you'll have to BLAST your sequence to the PDB or make a homology model. You can also run both for maximum coverage.
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# Mapping using the PDBe best_structures service
my_gempro.map_uniprot_to_pdb(seq_ident_cutoff=.3)
my_gempro.df_pdb_ranking.head()
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# Mapping using BLAST
my_gempro.blast_seqs_to_pdb(all_genes=True, seq_ident_cutoff=.9, evalue=0.00001)
my_gempro.df_pdb_blast.head(2)
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# Download all mapped PDBs and gather the metadata
my_gempro.pdb_downloader_and_metadata()
my_gempro.df_pdb_metadata.head(2)
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# Set representative structures
my_gempro.set_representative_structure()
my_gempro.df_representative_structures.head()
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# Looking at the information saved within a gene
my_gempro.genes.get_by_id('b1187').protein.representative_structure
my_gempro.genes.get_by_id('b1187').protein.representative_structure.get_dict()
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import os.path as op
my_gempro.save_json(op.join(my_gempro.model_dir, '{}.json'.format(my_gempro.id)), compression=False)