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1XNN

CRYSTAL STRUCTURE OF THE RAT ANDROGEN RECEPTOR LIGAND BINDING DOMAIN T877A MUTANT COMPLEX WITH (3A-ALPHA-,4-ALPHA 7-ALPHA-,7A-ALPHA-)-3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE.

Summary for 1XNN
Entry DOI10.2210/pdb1xnn/pdb
DescriptorAndrogen receptor, REL-(3AR,4S,7R,7AS)-3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE (3 entities in total)
Functional Keywordsandrogen receptor, steroid receptor, nuclear receptor, transcription regulation, ligand-binding domain, hormone-growth factor complex, hormone/growth factor
Biological sourceRattus norvegicus (Norway rat)
Cellular locationNucleus: P15207
Total number of polymer chains1
Total formula weight30602.76
Authors
Sack, J. (deposition date: 2004-10-05, release date: 2005-10-11, Last modification date: 2023-08-23)
Primary citationSalvati, M.E.,Balog, A.,Shan, W.,Wei, D.D.,Pickering, D.,Attar, R.M.,Geng, J.,Rizzo, C.A.,Gottardis, M.M.,Weinmann, R.,Krystek, S.R.,Sack, J.,An, Y.,Kish, K.
Structure based approach to the design of bicyclic-1H-isoindole-1,3(2H)-dione based androgen receptor antagonists.
Bioorg.Med.Chem.Lett., 15:271-276, 2005
Cited by
PubMed Abstract: A novel series of isoindoledione based compounds were identified as potent antagonists of the androgen receptor (AR). Co-crystallization of members of this family of inhibitors was successfully accomplished with the T877A AR LBD. A working model of how this class of compounds functions to antagonize the AR was created. Based on this model, it was proposed that expanding the bicyclic portion of the molecule should result in analogs which function as effective antagonists against a variety of AR isoforms. In contrast to what was predicted by the model, SAR around this new series was dictated by the aniline portion rather than the bicyclic portion of the molecule.
PubMed: 15603938
DOI: 10.1016/j.bmcl.2004.10.085
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (2.2 Å)
Structure validation

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