PSCDB - Protein Structural Change Database

The data contained with PSCDB is drawn from the Protein Structural Change Database [2] . The dataset consists of paired protein structures in their bound and unbound forms across 7 classes of structural rearrangement motion. Several tasks can be formulated with this dataset. E.g. predicting the bound conformation of a protein as and edge-prediction task or graph-classification task predicting which class of structural rearrangement a protein undergoes upon ligand binding.

The dataset can be viewed here: a-r-j/graphein/datasets/pscdb

Reference

[1] Amemiya, T., Koike, R., Kidera, A., & Ota, M. (2011). PSCDB: a database for protein structural change upon ligand binding. Nucleic Acids Research, 40(D1), D554–D558. https://doi.org/10.1093/nar/gkr966