The Flexible Antibody and T-cell Receptor Databases

FlAbDab and FTCRDab are open-source databases containing molecular simulations of over 150,000 antibodies and T-cell receptors generated using the CALVADOS 3-Fv model. They provide high-accuracy structural ensembles that capture CDR loop flexibility and dynamics, offering a unique resource for studying immune-receptor function and for training machine-learning models in structural immunology. Please refer to our paper for details of the simulations and systems studied.

Combined Datasets

The databases consist of molecular dynamics topologies and trajectories for both experimentally-resolved and predicted antibodies/TCRs. Two subsets of FlAbDab/FTCRDab are available from Zenodo:

• Experimentally-resolved structure simulations -- all antibodies/TCRs within the dataset with experimentally-resolved PDB structures.
• Representative predicted structure simulations -- selected subset of predicted antibodies in FlAbDab as predicted using ABodyBuilder2

Explanations and analysis of the database contents can be found in our paper. Please consider citing it if you are making use of our database in your research.

Search by PDB ID

The experimentally-resolved subsets of FlAbDab and FTCRDab can be searched using a specific PDB ID.

If the provided 4-character PDB ID exists in either dataset, clicking "Search" will present its data for download (as a tar.xz archive).

PDB ID:

Search

A complete list of experimentally-resolved structures available in FlAbDab and FTCRDab. (JSON format)

This page is under active development. If you encounter any unexpected errors or require further explanation of the dataset or its contents, please let us know by emailing opig [at] stats.ox.ac.uk.

Please note that the data contained within is available under a CC-BY 4.0 license.