7BA0

Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 63

Summary for 7BA0

Entry DOI	10.2210/pdb7ba0/pdb
Descriptor	Peptidyl-prolyl cis-trans isomerase FKBP5, 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,28-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.2.2.113,17.04,9]nonacosa-1(26),13(29),14,16,24,27-hexaene-3,10-dione (3 entities in total)
Functional Keywords	inhibitor, complex, safit, fkbp, isomerase
Biological source	Homo sapiens (Human)
Total number of polymer chains	1
Total formula weight	15035.27
Authors	Bauder, M.,Meyners, C.,Purder, P.,Merz, S.,Voll, A.,Heymann, T.,Hausch, F. (deposition date: 2020-12-15, release date: 2021-03-17, Last modification date: 2024-01-31)
Primary citation	Bauder, M.,Meyners, C.,Purder, P.L.,Merz, S.,Sugiarto, W.O.,Voll, A.M.,Heymann, T.,Hausch, F. Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors. J.Med.Chem., 64:3320-3349, 2021 Cited by PubMed: 33666419 DOI: 10.1021/acs.jmedchem.0c02195 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.14 Å)

Structure validation