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primaryodors / primarydock

PrimaryOdors.org molecular docker.
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G-protein coupling only works for ORs. #281

Closed electronicsbyjulie closed 1 year ago

electronicsbyjulie commented 1 year ago

TAARs and VN1Rs are getting mangled and their helices broken apart. The current generate_couples code is only compatible with OR sequences; the other receptors must not have enough of the right contact residues.

Want to modify generate_couples to use a different set of contacts for TAARs, based on the experimental models in the pdbs/ folder showing the coupling of mTAAR9 with G proteins.

Also want to modify the script to not attempt to couple MS4As, since these are not G-protein coupled receptors. Would like to devise a way to categorize receptors into categories including GPCR and "other" at least until the mechanism of MS4A activation and signalling is determined and those can be given their own category.

primaryodors commented 1 year ago

ORs can continue to process on the server while unit tests are being developed. This will become a critical fix in the foreseeable future.