7APS

The Fk1 domain of FKBP51 in complex with (2S)-2-((1S,5R,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)propanoic acid

Summary for 7APS

Entry DOI	10.2210/pdb7aps/pdb
Descriptor	Peptidyl-prolyl cis-trans isomerase FKBP5, (2~{S})-2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid (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	2
Total formula weight	28978.90
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: 2021-11-03, 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 (0.94 Å)

Structure validation