2NV7

Crystal Structure of Estrogen Receptor Beta Complexed with WAY-555

Summary for 2NV7

• Entry DOI: 10.2210/pdb2nv7/pdb
• Descriptor: Estrogen receptor beta, Nuclear receptor coactivator 1, 4-(4-HYDROXYPHENYL)-1-NAPHTHALDEHYDE OXIME, ... (4 entities in total)
• Functional Keywords: estrogen receptor, estrogen receptor beta, er-beta, er, estrogen, nuclear receptor, transcription factor, agonist, structural genomics, nppsfa, national project on protein structural and functional analyses, riken structural genomics/proteomics initiative, rsgi, transcription
• Biological source: Homo sapiens (human); More
• Cellular location: Nucleus: Q92731; Nucleus (By similarity): Q15788
• Total number of polymer chains: 4
• Total formula weight: 56683.31

Authors

Mewshaw, R.E.,Bowen, M.S.,Harris, H.A.,Xu, Z.B.,Manas, E.S.,Cohn, S.T.,RIKEN Structural Genomics/Proteomics Initiative (RSGI) (deposition date: 2006-11-10, release date: 2007-08-21, Last modification date: 2024-04-03)

Primary citation

Mewshaw, R.E.,Bowen, S.M.,Harris, H.A.,Xu, Z.B.,Manas, E.S.,Cohn, S.T.
ERbeta ligands. Part 5: synthesis and structure-activity relationships of a series of 4'-hydroxyphenyl-aryl-carbaldehyde oxime derivatives.
Bioorg.Med.Chem.Lett., 17:902-906, 2007

PubMed Abstract: A series of 4'-hydroxyphenyl-aryl-carbaldehyde oximes (5b) was prepared and found to have high affinity (4nM) and modest selectivity (39-fold) for estrogen receptor-beta (ERbeta). Substitution of one of the core rings of the scaffold based around these novel ligands further expanded our knowledge in the quest toward achieving high affinity and selectivity for ERbeta. An X-ray co-crystal of structure 11 revealed that the oxime moiety was mimicking the C-ring of genistein, as previously predicted by SAR and docking studies.

PubMed: 17188490
DOI: 10.1016/j.bmcl.2006.11.066

Experimental method

X-RAY DIFFRACTION (2.1 Å)