Apobind

Apo structures for protein-ligand complexes in PDBbind V. 2019

Data download link : https://pitt-my.sharepoint.com/:f:/g/personal/ria43_pitt_edu/EtwrtGBrS49MuezZtoxRQ3UBoJTHvPPGh8IV3JjzPpT91A?e=Asx29i

You'd find that the folders with apo structures would have the following files:

*_protein.pdb - the original holo protein structure

*_apo.pdb - apo protein structure

*_apo_added.pdb - apo protein structure with missing residues added

*_protein_nowat.pdb - holo protein structure with water molecules removed

*_ligand.sdf - crystal pose structure of the ligand

There's also "apobind_all.csv" that contains more information about apo-holo pairs in the dataset.