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primaryodors / primarydock

PrimaryOdors.org molecular docker.
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OR51E2 Predictions. #335

Closed primaryodors closed 11 months ago

primaryodors commented 11 months ago

This PR restores the earlier functionality from when predictions for OR51E2 for short chain fatty acids (SCFAs) were approaching 100% accuracy.

Testing is underway on the remote server. Only butyric and isovaleric acids have generated incorrect results.

All unit tests have passed.

primaryodors commented 11 months ago

The horizontal motion of TMR5 is ignoring a clash between D5.50 and S3.40. In the cryo-EM model, S3.40 prevents Y5.58 from moving all the way to reach Y7.53, but in the predicted model, the TMR5-TMR7 contact is made, moving TMR5 too much, closing the binding pocket too tightly around the ligand, and producing a false negative result for butyric, valeric, and isovaleric acids.

primaryodors commented 11 months ago

All tests succeeding.