I have a molecule whose PASS predictions are with me. But I cant select the proper protein structure to dock. It has good activity as Cl--transporting ATPase inhibitor. But I don't have literature for that activity.
Go to PDB and find the closest possible crystal. Constraining to 2 angstrom resolution is helpful, but lower resolutions can be helpful.
You may contact me via email [email protected]. I will help you out. We done many work like this
You can find the FASTA seq and generate homology model for docking studies...
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