Open primaryodors opened 1 year ago
The best-binding is failing for aldehydes. It should favor pairing them with basic side chains, but it is pairing them to acids instead.
Originally posted by @ssepeq in https://github.com/primaryodors/primarydock/issues/254#issuecomment-1565826290
One example to test with may be Lys80 of OR1G1 with an octanal or decanal ligand. Another may be the His residues in the binding pocket of OR1A1 and any of that receptor's aldehyde agonist ligands.
This might not be working.
Also, the same behavior should be applied to tumble spheres.
Originally posted by @ssepeq in https://github.com/primaryodors/primarydock/issues/254#issuecomment-1565826290
One example to test with may be Lys80 of OR1G1 with an octanal or decanal ligand. Another may be the His residues in the binding pocket of OR1A1 and any of that receptor's aldehyde agonist ligands.