Mechanism for activation of OR6A/B/P/Y receptors by aldehydes.

primaryodors / primarydock

PrimaryOdors.org molecular docker.

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Mechanism for activation of OR6A/B/P/Y receptors by aldehydes. #390

Closed primaryodors closed 5 months ago

primaryodors commented 8 months ago

Operating under the hypothesis that the active motion of TMR6 brings Arg6.57 into contact with Asp5.39, freeing Lys4.60 for ligand binding.

Require ability to reconnect broken strands before proceeding.

primaryodors commented 7 months ago

This is dependent on #391.

primaryodors commented 5 months ago

Predictions are running on the server for octanal and decanal. If both ligands show up as agonists on this page: http://primaryodors.net/receptor.php?r=OR6A2 then this PR can be closed.

primaryodors commented 5 months ago

TODO: Check the best-binding pairs. It is assigning both aldehydes to Ser260 instead of Lys164.