4tx0

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The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

Structural highlights

4tx0 is a 1 chain structure with sequence from Homo sapiens. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
Method:X-ray diffraction, Resolution 1.03Å
Ligands:384
Resources:FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT

Function

FKBP5_HUMAN Interacts with functionally mature heterooligomeric progesterone receptor complexes along with HSP90 and TEBP.

Publication Abstract from PubMed

A stereoselective synthesis of a derivatized bicyclic [4.3.1]decane scaffold based on an acyclic precursor is described. The key steps involve a Pd-catalyzed sp(3)-sp(2) Negishi-coupling, an asymmetric Shi epoxidation, and an intramolecular epoxide opening. Representative derivatives of this novel scaffold were synthesized and found to be potent inhibitors of the psychiatric risk factor FKBP51, which bound to FKBP51 with the intended molecular binding mode.

Stereoselective Construction of the 5-Hydroxy Diazabicyclo[4.3.1]decane-2-one Scaffold, a Privileged Motif for FK506-Binding Proteins.,Bischoff M, Sippel C, Bracher A, Hausch F Org Lett. 2014 Oct 17;16(20):5254-7. doi: 10.1021/ol5023195. Epub 2014 Oct 6. PMID:25286062[1]

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

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Citations
3 reviews cite this structure
FKBP Ligands-Where We Are and Where to Go?
Kolos et al. (2018)
2 more
6 other articles
No citations found

See Also

References

  1. ↑ Bischoff M, Sippel C, Bracher A, Hausch F. Stereoselective Construction of the 5-Hydroxy Diazabicyclo[4.3.1]decane-2-one Scaffold, a Privileged Motif for FK506-Binding Proteins. Org Lett. 2014 Oct 17;16(20):5254-7. doi: 10.1021/ol5023195. Epub 2014 Oct 6. PMID:25286062 doi:http://dx.doi.org/10.1021/ol5023195

Contents


PDB ID 4tx0

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OCA

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