AboutDownloadsDocumentsForumsSource CodeIssues
Image not available
Molecular structures for G protein-coupled receptors simulated on Google Exacycle. Each data set is about 4.5 GiB in size, split into ten different parts of ~450 Mib each. Files in the .tar.gz archives* are in .xtc Gromacs format from which they can be converted to other formats (e.g. .pdb) using Gromacs's trjconv program and the provided structure.pdb file. For efficient download, you might want to try out the gsutil command line tool: https://developers.google.com/storage/docs/gsutil Retrieving a data set should then be as easy as (for example): $ gsutil cp gs://gpcrdata-b2ar2rh1-a/* . *NB: Files were inadvertently packed with 'tar cvf' instead of 'tar cvzf' and are therefore not actually gzip compressed. Please unpack with 'tar xvf'. This does not impact file sizes significantly. Data locations: beta-2 adrenergic receptor (PDB 2rh1) apo: https://console.developers.google.com/storage/gpcrdata-b2ar2rh1-a/ beta-2 adrenergic receptor (PDB 2rh1) with full agonist (BI-167107): https://console.developers.google.com/storage/gpcrdata-b2ar2rh1-b/ beta-2 adrenergic receptor (PDB 2rh1) with partial inverse agonist (carazolol): https://console.developers.google.com/storage/gpcrdata-b2ar2rh1-c/ beta-2 adrenergic receptor (PDB 2rh1) apo with intra-cellular loop 3 modeled: https://console.developers.google.com/storage/gpcrdata-b2ar2rh1-icl3/ beta-2 adrenergic receptor (PDB 3p0g) apo: https://console.developers.google.com/storage/gpcrdata-b2ar3p0g-a/ beta-2 adrenergic receptor (PDB 3p0g) with full agonist (BI-167107): https://console.developers.google.com/storage/gpcrdata-b2ar3p0g-b/ beta-2 adrenergic receptor (PDB 3p0g) with partial inverse agonist (carazolol): https://console.developers.google.com/storage/gpcrdata-b2ar3p0g-c/ a2a adenosine receptor (PDB 3eml) apo: https://console.developers.google.com/storage/gpcrdata-a2a3eml/ beta-1 adrenergic receptor (PDB 2y02) apo: https://console.developers.google.com/storage/gpcrdata-b1ar2y02/
Initial release
Jun 05, 2014

The data sets for the GPCR paper have now been released via Google Cloud Storage.Notes  

Download Links

Jun 05, 2014
Instructions to retrieve the data from Google Cloud Storage.


Kohlhoff et al., "Cloud-based simulations on Google Exacycle reveal ligand-modulation of GPCR activation pathways", Nature Chemistry, 01/2014, doi 10.1038/nchem.1821 (2013) View