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4drq

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4drq, resolution 1.00Å ()
Sites:
Ligands:
Gene: AIG6, FKBP5, FKBP51 (Homo sapiens)
Activity: Peptidylprolyl isomerase, with EC number 5.2.1.8
Related: 4drk, 4drm, 4drn, 4dro, 4drp


Resources: FirstGlance, OCA, PDBsum, RCSB
Coordinates: save as pdb, mmCIF, xml



Exploration of Pipecolate Sulfonamides as Binders of the FK506-Binding Proteins 51 and 52: Complex of FKBP51 with 2-(3-((R)-1-((S)-1-(3,5-dichlorophenylsulfonyl)piperidine-2-carbonyloxy)-3-(3,4-dimethoxy -phenyl)propyl)phenoxy)acetic acid

Publication Abstract from PubMed

FK506-binding proteins (FKBP) 51 and 52 are co-chaperones that modulate the signal transduction of steroid hormone receptors. Single nucleotide polymorphisms in the gene encoding FKBP51 have been associated with a variety of psychiatric disorders. Rapamycin and FK506 are two macrocyclic natural products, which tightly bind to all these proteins. A bio-isosteric replacement of the alpha-ketoamide moiety of rapamycin and FK506 with a sulfonamide was envisaged with the retention of the conserved hydrogen bonds. A focused solid support-based synthesis protocol was developed, which led to ligands with submicromolar affinity for FKBP51 and FKBP52. The molecular binding mode for one sulfonamide analog was confirmed by X-ray crystallography.

Exploration of Pipecolate Sulfonamides as Binders of the FK506-Binding Proteins 51 and 52., Gopalakrishnan R, Kozany C, Wang Y, Schneider S, Hoogeland B, Bracher A, Hausch F, J Med Chem. 2012 Mar 29. PMID:22455398

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

About this Structure

4drq is a 1 chain structure with sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

  • Gopalakrishnan R, Kozany C, Wang Y, Schneider S, Hoogeland B, Bracher A, Hausch F. Exploration of Pipecolate Sulfonamides as Binders of the FK506-Binding Proteins 51 and 52. J Med Chem. 2012 Mar 29. PMID:22455398 doi:10.1021/jm201747c

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