4TX0

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

Summary for 4TX0

Entry DOI	10.2210/pdb4tx0/pdb
Descriptor	Peptidyl-prolyl cis-trans isomerase FKBP5, (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (3 entities in total)
Functional Keywords	fk-506 binding domain, hsp90 cochaperone, immunophiline, peptidyl-prolyl isomerase, isomerase
Biological source	Homo sapiens (Human)
Cellular location	Cytoplasm: Q13451
Total number of polymer chains	1
Total formula weight	14521.49
Authors	Bischoff, M.,Sippel, C.,Bracher, A.,Hausch, F. (deposition date: 2014-07-02, release date: 2014-10-15, Last modification date: 2023-12-20)
Primary citation	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., 16:5254-5257, 2014 Cited by PubMed Abstract: 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. PubMed: 25286062 DOI: 10.1021/ol5023195 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.03 Å)

Structure validation