Prediction and re-engineering of the cofactor specificity of Rossmann-fold proteins
Project description
Prediction and re-engineering of the cofactor specificity of Rossmann-fold proteins
Installation
pip install rossmann-toolbox
Alternatively, to get the most recent changes, install directly from the repository:
pip install git+https://github.com/labstructbioinf/rossmann-toolbox.git
For some of the features additional dependencies are required:
Package | Sequence variant | Structure variant |
---|---|---|
FoldX4 | - | required |
DSSP3 | - | required |
HH-suite3 | optional | optional |
Getting started
Sequence-based approach
The input is a full-length sequence. The algorithm first detects Rossmann cores (i.e. the β-α-β motifs that interact with the cofactor) in the sequence and later evaluates their cofactor specificity:
from rossmann_toolbox import RossmannToolbox
rtb = RossmannToolbox(use_gpu=True)
data = {'3m6i_A': 'MASSASKTNIGVFTNPQHDLWISEASPSLESVQKGEELKEGEVTVAVRSTGICGSDVHFWKHGCIGPMIVECDHVLGHESAGEVIAVHPSVKSIKVGDRVAIEPQVICNACEPCLTGRYNGCERVDFLSTPPVPGLLRRYVNHPAVWCHKIGNMSYENGAMLEPLSVALAGLQRAGVRLGDPVLICGAGPIGLITMLCAKAAGACPLVITDIDEGRLKFAKEICPEVVTHKVERLSAEESAKKIVESFGGIEPAVALECTGVESSIAAAIWAVKFGGKVFVIGVGKNEIQIPFMRASVREVDLQFQYRYCNTWPRAIRLVENGLVDLTRLVTHRFPLEDALKAFETASDPKTGAIKVQIQSLE'}
preds = rtb.predict(data, mode='seq')
preds = {'3m6i_A': {'FAD': 0.0008955444,
'NAD': 0.998446,
'NADP': 0.00015508455,
'SAM': 0.0002544397, ...}}
Structure-based approach
The input is a protein structure. Preparation steps are the same as above, but additionally, structural features are calculated via FOLDX software, and secondary structure features via DSSP
# required binaries
PATH_FOLDX = ...
PATH_HHPRED = ...
PATH_DSSP = ...
path_to_structures = ... # path to pdb files
chains_to_use = ... # chains to load from `path_to_structures`
rtb = RossmannToolbox(use_gpu=False, foldx_loc = PATH_FOLDX,
hhsearch_loc = PATH_HHPRED,
dssp_loc = PATH_DSSP)
preds = rtb.predict_structure(path_to_structures, chains_to_use, mode='seq', core_detect_mode='dl')
preds = [{'NAD': 0.99977881,
'NADP': 0.0018195,
'SAM': 0.00341983,
'FAD': 3.62e-05,
'seq': 'AGVRLGDPVLICGAGPIGLITMLCAKAAGACPLVITDIDEGRL',
'NAD_std': 0.0003879,
'NADP_std': 0.00213571,
'SAM_std': 0.00411747,
'FAD_std': 3.95e-05}]
What next?
To learn about other features of the rossmann-toolbox
, such as visualization of the results, please refer to the notebook examples/example_minimal.ipynb
.
Contact
If you have any questions, problems or suggestions, please contact us. The rossmann-toolbox
was developed by Kamil Kaminski, Jan Ludwiczak, Maciej Jasinski, Adriana Bukala,
Rafal Madaj, Krzysztof Szczepaniak, and Stanislaw Dunin-Horkawicz.
This work was supported by the First TEAM program of the Foundation for Polish Science co-financed by the European Union under the European Regional Development Fund.
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