7B9Y

Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 64a

Summary for 7B9Y

• Entry DOI: 10.2210/pdb7b9y/pdb
• Descriptor: Peptidyl-prolyl cis-trans isomerase FKBP5, 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(27),13(29),14,16,24(28),25-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; PubMed: 33666419; DOI: 10.1021/acs.jmedchem.0c02195

Experimental method

X-RAY DIFFRACTION (1.35 Å)