Awesome
Run AlphaFold2 step by step
AlphaFold2 (and AlphaFold-Multimer) running process is splited into four parts:
- Search homologous sequences and templates
- Run models 1-5 to produce the unrelaxed models
- Relax models
- Sort models by confidence score
Usage
-
Install AlphaFold v2.2
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Install Python packages
pip install -U scikit-learn pip install -U matplotlib pip install -U seaborn
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Download
AlphaFold-StepByStep
git clone https://github.com/lipan6461188/AlphaFold-StepByStep.git cd AlphaFold-StepByStep chmod +x *.py export PATH=$(pwd):$PATH
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Set
config.ini
[ALPHAFOLD2] alphafold_path = /path/to/alphafold-2.2.0 [EXCUTABLE] jackhmmer_binary_path = hhblits_binary_path = hhsearch_binary_path = hmmsearch_binary_path = hmmbuild_binary_path = kalign_binary_path = [DATABASE] params_parent_dir = /AF2_db uniref90_database_path = /AF2_db/uniref90/uniref90.fasta mgnify_database_path = /AF2_db/mgnify/mgy_clusters.fa template_mmcif_dir = /AF2_db/pdb_mmcif/mmcif_files obsolete_pdbs_path = /AF2_db/pdb_mmcif/obsolete.dat uniprot_database_path = /AF2_db/uniprot/uniprot.fasta pdb_seqres_database_path = /AF2_db/pdb_mmcif/pdb_seqres_old.txt uniclust30_database_path = /AF2_db/uniclust30/UniRef30_2020_02 bfd_database_path = /AF2_db/bfd/bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt
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Run
AlphaFold-StepByStep
Run the complete process:
# AlphaFold-Multimer run_af_multimer.py examples/1ajy.fasta examples/1ajy # Add --skip_refine to skip the relax process # AlphaFold2 run_af2.py examples/1ajy_A.fasta examples/1ajy_A
Optional, you can run AlphaFold2 (and Multimer) step by step:
# Step 1: Search homologous sequences and templates (Use CPU) run_af_multimer_step1.py examples/1ajy.fasta examples/1ajy # Step 2: Run models 1-5 to produce the unrelaxed models (Use GPU) export CUDA_VISIBLE_DEVICES="1" # which GPU card to use run_af_multimer_step2.py examples/1ajy/features.pkl.gz examples/1ajy # Step 3: Relax models (Use CPU) for idx in $(seq 1 5); do run_af_multimer_step3.py \ examples/1ajy/unrelaxed_model_${idx}_multimer.pdb \ examples/1ajy/relaxed_model_${idx}_multimer.pdb done # Step 4: Sort and visualize (Use CPU) cd examples/1ajy run_af_multimer_step4.py result_model_1_multimer.pkl,result_model_2_multimer.pkl,result_model_3_multimer.pkl,result_model_4_multimer.pkl,result_model_5_multimer.pkl relaxed_model_1_multimer.pdb,relaxed_model_2_multimer.pdb,relaxed_model_3_multimer.pdb,relaxed_model_4_multimer.pdb,relaxed_model_5_multimer.pdb ./
Outputs
predicted_aligned_error
pLDDT
Protein structure
Visualize the pLDDT with command rangecolor bfactor, 50 #f08253 70 #fada4d 90 #7ec9ef 100 #1b57ce
in UCSF Chimera.