Available Files

1. 1.DrugDomain_v2.0_data_PDBs_ECODv292.txt - domain annotations for all Protein Data Bank (PDB) entries that interact with small molecules
2. 2.DrugDomain_v1.0_data_PDBs_ECODv291.txt - domain annotations for all human proteins that are targets for small molecules and drugs from DrugBank and that have experimentally determined PDB structures
3. 3.DrugDomain_v1.0_data_AlphaFill.txt - domain annotations for all human proteins that are targets for small molecules and drugs from DrugBank and that do not have experimentally determined PDB structures
4. 4.AllPTMs_per_residue_with_ligs.txt - list of all identified small molecule binding-associated PTMs
5. 5.PTMs_pdb_structures_ECOD_domains_with_ligs.txt - domain annotations for identified small molecule binding-associated PTMs in PDB structures
6. 6.PTMs_alphafill_models_ECOD_domains_with_ligs.txt - domain annotations for identified small molecule binding-associated PTMs in AlphaFill models
7. 7.PTMs_test_set_models.tar.gz - AlphaFold3, RFAA and Chai-1 models for PTMs test set (see our paper for details)