This repository stores the sample data for MCCS (Molecular Complex Characterization System).
This directory include a complete list of GPCR proteins from GPCRdb that have known 3D structures determined by either X-Ray crystallography or cryoEM technique.
All are PDB files included were fetched from https://www.rcsb.org/ directly.
The list snapshot date is June 5, 2019.
We then manually cleaned up the downloaded PDB files keeping only those have a non-peptide binding ligand and put them into this directory.
Finally jdock was used to generate the per residue energy contribution, and another script was run for vector clustering and heatmap generation. The entire workspace including input/output/log is provided in this directory.