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Supplemental Information

Autodock binding energy evaluation of 5AR homology model in complex with different substrates (kcal/mol)

DOI: 10.7287/peerj.preprints.2543v1/supp-1

PyRosetta computed absolute energies and computed binding energies (kcal/mol)

DOI: 10.7287/peerj.preprints.2543v1/supp-2

Unproductive position interactions

DOI: 10.7287/peerj.preprints.2543v1/supp-3

Productive position interactions

DOI: 10.7287/peerj.preprints.2543v1/supp-4

DUD-E generated decoys binding energies (kcal/mol) obtained by PyRosetta, using 5BR as a target protein

DOI: 10.7287/peerj.preprints.2543v1/supp-5

Stigmasterol (a,b), campesterol (c,d) and daucosterol (e,f) in the unproductive (left) and productive (right) position

DOI: 10.7287/peerj.preprints.2543v1/supp-6

Lauric acid (a,b), miristic acid (c,d), palmitic acid (e,f) and linoleic acid (h,i) in the unproductive (left) and productive (right) position

DOI: 10.7287/peerj.preprints.2543v1/supp-7

5AR type 1 and 5BR sequence alignment

Binding site residues are sharpened in light green; active site residues are sharpened in olive green.

DOI: 10.7287/peerj.preprints.2543v1/supp-8

5AR type 2 and 5BR sequence alignment

Binding site residues are sharpened in light green; active site residues are sharpened in olive green.

DOI: 10.7287/peerj.preprints.2543v1/supp-9

Formulas of the top 6 decoys generated by DUD-E

DOI: 10.7287/peerj.preprints.2543v1/supp-10

Additional Information

Competing Interests

The authors declare that they have no competing interests.

Author Contributions

Paolo Governa performed the experiments, analyzed the data, wrote the paper, prepared figures and/or tables.

Daniela Giachetti contributed reagents/materials/analysis tools, reviewed drafts of the paper.

Marco Biagi conceived and designed the experiments, reviewed drafts of the paper.

Fabrizio Manetti analyzed the data, reviewed drafts of the paper.

Luca De Vico conceived and designed the experiments, analyzed the data, wrote the paper, reviewed drafts of the paper.

Data Deposition

The following information was supplied regarding data availability:

The research in this article did not generate any raw data.

Funding

The authors received no funding for this work.


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