1xnn | pdb_00001xnn
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.
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Overview
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.
About this Structure
1XNN is a Single protein structure of sequence from Rattus norvegicus with HYQ as ligand. Full crystallographic information is available from OCA.
Reference
Structure based approach to the design of bicyclic-1H-isoindole-1,3(2H)-dione based androgen receptor antagonists., Salvati ME, Balog A, Shan W, Wei DD, Pickering D, Attar RM, Geng J, Rizzo CA, Gottardis MM, Weinmann R, Krystek SR, Sack J, An Y, Kish K, Bioorg Med Chem Lett. 2005 Jan 17;15(2):271-6. PMID:15603938
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