ProtSpace

ProtSpace is a visualization tool for exploring protein embeddings or similarity matrices along their 3D protein structures. It allows users to interactively visualize high-dimensional protein language model data in 2D or 3D space, color-code proteins based on various features, and view protein structures when available.

🌐 Try Online

Web Interface: https://protspace.rostlab.org/

New JavaScript Frontend (in development): https://tsenoner.github.io/protspace_web -> Drag & drop .parquetbundle files

🚀 Quick Start with Google Colab

Note: Use Chrome or Firefox for best experience.

1. Explore Pre-computed Visualizations:

2. Generate Protein Embeddings:

3. Full Pipeline Demo:

4. Pfam & Clan Explorer:

📦 Installation

# Basic installation (backend - dimensionality reduction only)
pip install protspace

# Full installation (backend + frontend - including visualization interface)
pip install "protspace[frontend]"

🎯 Quick Start

1. Query UniProt directly

# Retrieve and analyze proteins from UniProt using sequence similarity (mmmseqs2)
protspace-query -q "(ft_domain:phosphatase) AND (reviewed:true)" -o output_dir -m pca2,pca3,umap2 -f "protein_families,fragment,kingdom,superfamily" --n_neighbors 30 --min_dist 0.4

2. Process local data

# Analyse and vizualise your locally stored embeddings
protspace-local -i embeddings.h5 -o output_dir -m pca2,umap2

3. Launch visualization

protspace output_dir

Access at http://localhost:8050

📊 Example Outputs

2D Scatter Plot

3D Interactive Plot

View 3D Example

✨ Features

• Multiple projections: PCA, UMAP, t-SNE, MDS, PaCMAP in 2D/3D
• Automatic feature extraction: Use -f to color-code proteins by UniProt, InterPro, or Taxonomy features
• 3D structure viewer: Integrated protein structure visualization
• Export: SVG (2D) and HTML (3D) formats

Available Features (use with -f)

UniProt: annotation_score, cc_subcellular_location, fragment, length_fixed, length_quantile, protein_existence, protein_families, reviewed, xref_pdb

InterPro: cath, pfam, signal_peptide, superfamily

Taxonomy: root, domain, kingdom, phylum, class, order, family, genus, species

Examples:

# Extract Pfam domains and subcellular location
protspace-local -i data.h5 -f pfam,cath,cc_subcellular_location

# Extract reviewed status, length, and taxonomy
protspace-query -q "..." -f reviewed,length_quantile,kingdom

🔧 Advanced Usage

Command Options

protspace-local (Local data):

• -i, --input: HDF5 embeddings or CSV similarity matrix (required)
• -o, --output: Output file or directory (optional, default: derived from input filename)
• -f, --features: Features to extract (comma-separated) or CSV metadata file path
• -m, --methods: Reduction methods (e.g., pca2,umap3,tsne2)
• --non-binary: Use legacy JSON format
• --keep-tmp: Cache intermediate files for reuse
• --bundled: Bundle output files (true/false, default: true)

protspace-query (UniProt search):

• -q, --query: UniProt search query (required)
• -o, --output: Output file or directory (optional, default: protspace.parquetbundle)
• -f, --features: Features to extract (comma-separated)
• -m, --methods: Reduction methods (e.g., pca2,umap3,tsne2)
• --non-binary: Use legacy JSON format
• --keep-tmp: Cache intermediate files for reuse
• --bundled: Bundle output files (true/false, default: true)

Method Default Parameters

Followng the default parameters for each method. Override these to fine-tune dimensionality reduction:

• UMAP: --n_neighbors 15 --min_dist 0.1
• t-SNE: --perplexity 30 --learning_rate 200
• PaCMAP: --mn_ratio 0.5 --fp_ratio 2.0
• MDS: --n_init 4 --max_iter 300 --eps 1e-3

Custom Styling

protspace-feature-colors input.json output.json --feature_styles '{
  "feature_name": {
    "colors": {"value1": "#FF0000", "value2": "#00FF00"},
    "shapes": {"value1": "circle", "value2": "square"}
  }
}'

Available shapes: circle, circle-open, cross, diamond, diamond-open, square, square-open, x

📁 File Formats

Input

• UniProt queries: Text queries using UniProt syntax
• Embeddings: HDF5 files (.h5, .hdf5)
• Similarity matrices: CSV files with symmetric matrices
• Metadata: CSV with 'identifier' column + feature columns
• Structures: ZIP files containing PDB/CIF files

Output

• Default: Parquet files (projections_data.parquet, projections_metadata.parquet, selected_features.parquet)
• Legacy: JSON format with --non-binary flag
• Temporary files: FASTA sequences, similarity matrices, all features (with --keep-tmp)

📝 Citation

@article{SENONER2025168940,
title = {ProtSpace: A Tool for Visualizing Protein Space},
journal = {Journal of Molecular Biology},
pages = {168940},
year = {2025},
issn = {0022-2836},
doi = {https://doi.org/10.1016/j.jmb.2025.168940},
url = {https://www.sciencedirect.com/science/article/pii/S0022283625000063},
author = {Tobias Senoner and Tobias Olenyi and Michael Heinzinger and Anton Spannagl and George Bouras and Burkhard Rost and Ivan Koludarov}
}