7APQ

The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

Summary for 7APQ

Entry DOI	10.2210/pdb7apq/pdb
Descriptor	Peptidyl-prolyl cis-trans isomerase FKBP5, (1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (3 entities in total)
Functional Keywords	conformation analysis, density functional calculations, fkbps, magic methyl, isomerase
Biological source	Homo sapiens (Human)
Total number of polymer chains	1
Total formula weight	14512.68
Authors	Kolos, M.J.,Pomplun, S.,Riess, B.,Purder, P.,Voll, M.A.,Merz, S.,Bracher, A.,Meyners, C.,Krewald, V.,Hausch, F. (deposition date: 2020-10-19, release date: 2021-11-10, Last modification date: 2024-01-31)
Primary citation	Kolos, J.M.,Pomplun, S.,Jung, S.,Riess, B.,Purder, P.L.,Voll, A.M.,Merz, S.,Gnatzy, M.,Geiger, T.M.,Quist-Lokken, I.,Jatzlau, J.,Knaus, P.,Holien, T.,Bracher, A.,Meyners, C.,Czodrowski, P.,Krewald, V.,Hausch, F. Picomolar FKBP inhibitors enabled by a single water-displacing methyl group in bicyclic [4.3.1] aza-amides. Chem Sci, 12:14758-14765, 2021 Cited by PubMed: 34820091 DOI: 10.1039/d1sc04638a PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.09 Å)

Structure validation