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. Author manuscript; available in PMC: 2016 May 1.
Published in final edited form as: J Comput Aided Mol Des. 2015 Jan 24;29(5):421–439. doi: 10.1007/s10822-015-9831-x

Table 3. Groupings for structure models based on envelope similarity. Protein Data Bank (PDB) and ligand identifiers match those used in Table 1.

Group # PDB ID Pharmacophore model ligand ID
1 1FM6, 1ZGY, 2PRG, 2VSR, 2VV2 BRL1, MYI1, 9HO3, HXA3
2 1FM9, 1K74, 1RDT, 2I4Z, 2POB BRL1, MYI1, SF22, ZXG2
3 2I4J, 2VSR, 2VST, 2VV0, 2VV1, 2VV2 SF22, ZXG2, 9HO3, HXA3
4 2I4Z, 2P4Y, 2Q5P SF22, ZXG2
5 2Q5S, 2Q6R SF22, ZXG2
6 1WM0, 2FVJ, 2G0G, 2G0H, 2HFP, 2I4P, 2OM9, 2Q6S, 3B3K, 3CDP, 3CS8, 3DZU, 3DZY, 3E00, 4PRG

Activity type indicated by the following:

1

full agonist,

2

partial agonist,

3

fatty acid