8CCG

The Fk1 domain of FKBP51 in complex with (2R,5S,12S)-12-(thiophen-2-yl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15-dimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^5,^10]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone

Summary for 8CCG

Entry DOI	10.2210/pdb8ccg/pdb
Descriptor	Peptidyl-prolyl cis-trans isomerase FKBP5, (2~{R},5~{S},12~{S})-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15-dimethyl-12-thiophen-2-yl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone (3 entities in total)
Functional Keywords	fkbp51, safit, inhibitor, isomerase
Biological source	Homo sapiens (human)
Total number of polymer chains	1
Total formula weight	14667.81
Authors	Meyners, C.,Knaup, F.H.,Walz, C.M.,Hausch, F. (deposition date: 2023-01-27, release date: 2023-04-26, Last modification date: 2024-02-07)
Primary citation	Knaup, F.H.,Meyners, C.,Sugiarto, W.O.,Wedel, S.,Springer, M.,Walz, C.,Geiger, T.M.,Schmidt, M.,Sisignano, M.,Hausch, F. Structure-Based Discovery of a New Selectivity-Enabling Motif for the FK506-Binding Protein 51. J.Med.Chem., 66:5965-5980, 2023 Cited by PubMed: 37058391 DOI: 10.1021/acs.jmedchem.3c00249 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.3 Å)

Structure validation