7A6X

Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 56

This is a non-PDB format compatible entry.

Summary for 7A6X

• Entry DOI: 10.2210/pdb7a6x/pdb
• Descriptor: Peptidyl-prolyl cis-trans isomerase FKBP5, (2S,9S,12R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-24,27-dimethoxy-11,18,22-trioxa-4-azatetracyclo[21.2.2.113,17.04,9]octacosa-1(25),13(28),14,16,23,26-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: 14989.24

Authors

Bauder, M.,Meyners, C.,Purder, P.,Merz, S.,Voll, A.,Heymann, T.,Hausch, F. (deposition date: 2020-08-27, 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 (1.67 Å)