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Critical Assessment of GPCR Structure Modeling and Docking 2008

With the increase in GPCR structural and complimentary biophysical/biochemical data, there is considerable discussion about how well we understand GPCR’s, and in particular as to the current state of GPCR modeling progress in terms of accuracy and docking of agonists and antagonists, as well as how fine the experimental structural coverage is needed for more reliable modeling/docking experiments. This assessment has been created to evaluate the current status and uncover potential new areas of needed investigation and development in GPCR modeling and docking. This assessment is similar in fashion to CASP and CAPRI which continue to be critically important in evaluating the progress on de novo protein structure and protein-protein predictions.

Using a newly solved GPCR crystal structure bound with a ligand, the primary criteria score for this assessment will be the receptor-ligand interactions, with a secondary criteria score for the receptor rmsd.

If you are interested in participating in this assessment, please register below and the sequence information and bound small molecule information will be provided as an empty PDB template to you by August 25, 2008. All models in the provided PDB template must be submitted by September 25, 2008 midnight PCT.

Results (Updated January 17, 2009)

Select files for download:

README file

Summary results spreadsheet

Submitted Models By selecting the link you will be downloading an 11Mb zip (compressed) file

For further information, please contact the assessment organization team of Charles Brooks (brookscl@umich.edu), Scott Dixon (scott@daylight.com), John Moult (moult@umbi.umd.edu), and Raymond Stevens (stevens@scripps.edu).